3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid

C14H11NO4S — CID 3534238

IUPAC3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c15-10-7-8(13(16)17)5-6-12(10)20-11-4-2-1-3-9(11)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyUCQYGXXWVPIOKB-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid

3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 3534238) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid
PubChem CID3534238
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c15-10-7-8(13(16)17)5-6-12(10)20-11-4-2-1-3-9(11)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyUCQYGXXWVPIOKB-UHFFFAOYSA-N
XLogP2.82
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid (CID 3534238) is 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid is Nc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O.
What is the InChIKey of 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is UCQYGXXWVPIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c15-10-7-8(13(16)17)5-6-12(10)20-11-4-2-1-3-9(11)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid?
3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 3534238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).