Standard Compound Records

Database Entry: cq_10020

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Sulfoacetate;Sulfoacetic acid
Synonyms:Sulfoacetate;Sulfoacetic acid;123-43-3;4-04-00-00102 (Beilstein Handbook Reference);44656-61-3;AI3-28536;Acetic acid, sulfo-;BRN 1764390;EINECS 204-627-2;HSDB 2706;Kyselina sulfooctova [Czech];SULFOACETIC ACID;Sulfoethanoic acid;Sulphoacetic acid;2-sulfoacetic acid;2-sulfoethanoic acid
Molecular Weight:140.11516
Formula:C2H4O5S
CAS:123-43-3;44656-61-3
Isomeric SMILES:C(C(=O)O)S(=O)(=O)O
Canonical SMILES:C(C(=O)O)S(=O)(=O)O
InChI:InChI=1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
Experimental Water Solubility:
Predicted Water Solubility:2.98E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.88 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14179
PubChem SID:173298
PubChem CID:31257
ChemIDplus:000123433
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|sulfoacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00650 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C211912,10,3,41157.9N_AN_AN_A
2S121011,9,6,788N_AN_AN_AN_A
3C410811,5,822176.0N_AN_AN_A
4O9712,255N_AN_AN_AN_A
5O651265N_AN_AN_AN_A
6O751275N_AN_AN_AN_A
7O541033N_AN_AN_AN_A
8O8610,143N_AN_AN_AN_A
9H3311N_AN_A4.35N_AN_AN_A
10H4311N_AN_A4.35N_AN_AN_A
11H229N_AN_A2.0N_AN_AN_A
12H118N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:139.977943929
C13N14 Mass data:141.984653605
C12N15 Mass data:139.977943929
C13N15 Mass data:141.984653605

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 F3
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: