4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid

C11H13NO5S — CID 95795312

IUPAC4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C11H13NO5S/c13-10-6-18(16,17)5-9(10)12-8-3-1-7(2-4-8)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/t9-,10-/m1/s1
InChIKeyBGDPPRWLIUKOOP-NXEZZACHSA-N
MW271.29 g/mol
LogP-0.05
Rot. Bonds3

About 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid

4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid (PubChem CID 95795312) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
PubChem CID95795312
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C11H13NO5S/c13-10-6-18(16,17)5-9(10)12-8-3-1-7(2-4-8)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/t9-,10-/m1/s1
InChIKeyBGDPPRWLIUKOOP-NXEZZACHSA-N
XLogP-0.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
CID 18801486
2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile
CID 60720933
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
4-[(6-methoxy-3-pyridinyl)amino]-1,1-dioxothiolan-3-ol
CID 60884021
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 7116095
N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide
CID 95916046

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid (CID 95795312) is 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid is O=C(O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1.
What is the InChIKey of 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid?
The InChIKey is BGDPPRWLIUKOOP-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13NO5S/c13-10-6-18(16,17)5-9(10)12-8-3-1-7(2-4-8)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid?
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid has a molecular weight of 271.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid is sourced from PubChem (CID 95795312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).