Standard Compound Records

Database Entry: cq_03559

2D-Structure

3D-Structure

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Basic Information

Name:4-Aminobenzenesulfonate;4-Aminobenzenesulfonic acid;p-Aminobenzenesulfonic acid;Sulfanilic acid
Synonyms:4-Aminobenzenesulfonate;4-Aminobenzenesulfonic acid;p-Aminobenzenesulfonic acid;Sulfanilic acid;121-57-3;22484-64-6;4-Sulfanilic acid;515-74-2;AI3-15414;Aniline-4-sulfonic acid;Aniline-p-sulfonic acid;Aniline-p-sulphonic acid;Benzenesulfonic acid, 4-amino-;CCRIS 4576;EINECS 204-482-5;HSDB 5590;Kyselina sulfanilova [Czech];NSC 7170;SULFANILIC ACID;Sulfanilsaeure [German];Sulphanilic acid;p-Aminophenylsulfonic acid;4-aminobenzenesulfonic acid
Molecular Weight:173.18968
Formula:C6H7NO3S
CAS:121-57-3;22484-64-6;515-74-2
Isomeric SMILES:C1=CC(=CC=C1N)S(=O)(=O)O
Canonical SMILES:C1=CC(=CC=C1N)S(=O)(=O)O
InChI:InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Experimental Water Solubility:1.08E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:13.14 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.16 [OKAMOTO,H ET AL. (1991)]
Predicted LogP(octanol-water):-1.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06335
PubChem SID:151637
PubChem CID:8479
ChemIDplus:000121573
CHEBI:27500
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0551|
BMRB ID:|sulfanilic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00739 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312814,16,411117.5N_AN_AN_A
2C313815,16,521117.5N_AN_AN_A
3C314912,17,633129.0N_AN_AN_A
4C315913,17,743129.0N_AN_AN_A
5C4161012,13,1155152.0N_AN_AN_A
6C4171114,15,1866140.0N_AN_AN_A
7N11716,2,377N_AN_AN_AN_A
8O10618,188N_AN_AN_AN_A
9O851898N_AN_AN_AN_A
10O9518108N_AN_AN_AN_A
11S181217,10,8,91111N_AN_AN_AN_A
12H4312N_AN_A6.74N_AN_AN_A
13H5313N_AN_A6.74N_AN_AN_A
14H6414N_AN_A7.19N_AN_AN_A
15H7415N_AN_A7.19N_AN_AN_A
16H2211N_AN_A5.85N_AN_AN_A
17H3211N_AN_A5.85N_AN_AN_A
18H1110N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:173.014663786
C13N14 Mass data:179.034792813
C12N15 Mass data:174.011698679
C13N15 Mass data:180.031827706

Miscellanea

Order_Status:DONE
Organism:bme; map; chu; ko; bml; bmn; bmv; bov; bpd; bpl; gbe; reh
Location:Fridge C UW Box 4 G5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: