3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid

C14H10FNO4S — CID 58871989

IUPAC3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H10FNO4S/c15-8-2-4-11(9(6-8)14(19)20)21-12-3-1-7(13(17)18)5-10(12)16/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeySXSLMEZIOLTWQH-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.96
Rot. Bonds4

About 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid

3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 58871989) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
PubChem CID58871989
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H10FNO4S/c15-8-2-4-11(9(6-8)14(19)20)21-12-3-1-7(13(17)18)5-10(12)16/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeySXSLMEZIOLTWQH-UHFFFAOYSA-N
XLogP2.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
tris(2-aminoterephthalic acid);iron
CID 146020005
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
5-fluoro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63674183
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid (CID 58871989) is 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid is Nc1cc(C(=O)O)ccc1Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is SXSLMEZIOLTWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-8-2-4-11(9(6-8)14(19)20)21-12-3-1-7(13(17)18)5-10(12)16/h1-6H,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid?
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 307.30 g/mol, XLogP of 2.96, 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-carboxy-4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 58871989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).