2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid

C13H10FNO2S — CID 58015273

IUPAC2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid
SMILESNc1ccccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H10FNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17)
InChIKeyDPBHQCZPYGSTIP-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.26
Rot. Bonds3

About 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid

2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid (PubChem CID 58015273) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid
PubChem CID58015273
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid
SMILESNc1ccccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H10FNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17)
InChIKeyDPBHQCZPYGSTIP-UHFFFAOYSA-N
XLogP3.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
Benzoic acid, 3-amino-2-mercapto-
CID 10909971
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
3,3'-Sulfonylbis(4-aminobenzoic acid)
CID 315113
Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
4-Fluoro-3-(phenylsulfamoyl)benzoic acid
CID 699907
3-Amino-4-[(2-amino-4-carboxyphenyl)disulfanyl]benzoic acid
CID 236051
4-(4-Aminophenyl)sulfonylbenzoic acid
CID 257489
2-Amino-5-(2-phenylethylsulfanyl)benzoic acid
CID 122622651
Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
2-[[4-(Acetylamino)phenyl]thio]benzoic acid
CID 952077
Methyl 3-amino-4-[(4-methylphenyl)thio]benzoate
CID 3238178

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid (CID 58015273) is 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid is Nc1ccccc1Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid?
The InChIKey is DPBHQCZPYGSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17).
What are the key properties of 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid?
2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 58015273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).