Standard Compound Records

Database Entry: cq_07969

2D-Structure

3D-Structure

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Basic Information

Name:8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS
Synonyms:8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS;1-(Phenylamino)-8-naphthalenesulfonic acid;1-Aniline-8-naphthalene sulfonate;1-Anilino-8-naphthalenesulfonic acid;1-Anilino-8-napthalenesulfonate;1-Naphthalenesulfonic acid, 8-(phenylamino)-;1-Naphthalenesulfonic acid, 8-anilino- (8CI);1445-19-8;18108-68-4;28836-03-5;54784-66-6;8-Anilino-1-naphthalenesulfonic acid;8-Anilinonaphthalene-1-sulphonic acid;82-76-8;Anilinonaphthalenesulfonic acid;EINECS 201-438-7;NSC 1746;Peri acid, phenyl-;Phenylperi acid;8-anilinonaphthalene-1-sulfonic acid;8-phenylazanylnaphthalene-1-sulfonic acid
Molecular Weight:299.34432
Formula:C16H13NO3S
CAS:1445-19-8;18108-68-4;28836-03-5;54784-66-6;82-76-8
Isomeric SMILES:C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Canonical SMILES:C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
InChI:InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
Experimental Water Solubility:
Predicted Water Solubility:9.44 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.31 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11326
PubChem SID:206880
PubChem CID:1369
ChemIDplus:000082768
CHEBI:
HMDB:
PDB Component ID:|2AN|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|8_anilino_1_naphthalenesulfonic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00729 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181519,20,311118.5N_AN_AN_A
2C3191618,23,422129.5N_AN_AN_A
3C3201618,24,532129.5N_AN_AN_A
4C3211726,25,644126.5N_AN_AN_A
5C3221827,28,755124.5N_AN_AN_A
6C3231919,29,888119.0N_AN_AN_A
7C3241920,29,998119.0N_AN_AN_A
8C3262121,31,1166119.5N_AN_AN_A
9C3272222,31,1277131.5N_AN_AN_A
10C3252021,30,101010110.0N_AN_AN_A
11C3282322,33,131111125.0N_AN_AN_A
12C4312626,27,321212135.0N_AN_AN_A
13C4292423,24,171313139.5N_AN_AN_A
14C4302525,32,171414140.5N_AN_AN_A
15C4332828,32,341515133.5N_AN_AN_A
16C4322731,30,331616119.0N_AN_AN_A
17N171429,30,21717N_AN_AN_AN_A
18O161334,11818N_AN_AN_AN_A
19O1412341918N_AN_AN_AN_A
20O1512342018N_AN_AN_AN_A
21S342933,16,14,152121N_AN_AN_AN_A
22H3318N_AN_A6.98N_AN_AN_A
23H4419N_AN_A7.33N_AN_AN_A
24H5420N_AN_A7.33N_AN_AN_A
25H6521N_AN_A7.15N_AN_AN_A
26H7622N_AN_A7.58N_AN_AN_A
27H8723N_AN_A7.28N_AN_AN_A
28H9724N_AN_A7.28N_AN_AN_A
29H11926N_AN_A7.66N_AN_AN_A
30H121027N_AN_A8.32N_AN_AN_A
31H10825N_AN_A6.55N_AN_AN_A
32H131128N_AN_A7.98N_AN_AN_A
33H2217N_AN_A9.77N_AN_AN_A
34H1116N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:299.061613979
C13N14 Mass data:315.115291384
C12N15 Mass data:300.058648872
C13N15 Mass data:316.112326277

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: