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

C13H10FNO2S — CID 143447023

IUPAC2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(F)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10FNO2S/c14-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyKQMDFAZYHJLPFK-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.26
Rot. Bonds3

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

2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 143447023) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid
PubChem CID143447023
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(F)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10FNO2S/c14-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyKQMDFAZYHJLPFK-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid (CID 143447023) is 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid is Nc1cc(F)ccc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is KQMDFAZYHJLPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)13(16)17/h1-7H,15H2,(H,16,17).
What are the key properties of 2-(2-amino-4-fluorophenyl)sulfanylbenzoic acid?
2-(2-amino-4-fluorophenyl)sulfanylbenzoic 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-amino-4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 143447023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).