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

C13H10FNO2S — CID 54888247

IUPAC3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C13H10FNO2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,15H2,(H,16,17)
InChIKeyGTJRILVMFHMADX-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.26
Rot. Bonds3

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

3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 54888247) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID54888247
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C13H10FNO2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,15H2,(H,16,17)
InChIKeyGTJRILVMFHMADX-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 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid (CID 54888247) is 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid is Nc1cc(C(=O)O)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is GTJRILVMFHMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,15H2,(H,16,17).
What are the key properties of 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid?
3-amino-4-(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 3-amino-4-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 54888247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).