4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid

C14H11NO4S — CID 91879999

IUPAC4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C14H11NO4S/c15-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyQOZYXHBYGJZJIN-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.82
Rot. Bonds4

About 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid

4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 91879999) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
PubChem CID91879999
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C14H11NO4S/c15-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyQOZYXHBYGJZJIN-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 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
bis[2-(4-aminophenyl)sulfanylphenyl]methanone
CID 67895042
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid (CID 91879999) is 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid is Nc1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is QOZYXHBYGJZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c15-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid?
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic 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 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91879999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).