2-[(2-fluorophenyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 252521
• Molecular Formular: C13H8FNO4S
• Molecular Mass: 293.2703232
• Monoisotopic Mass: 293.01580696
• SMILES: c1(c(Sc2c(F)cccc2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1ccccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H8FNO4S/c14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: WEEHNBNVAYPJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(2-fluorophenyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-[(2-fluorophenyl)thio]-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD08444372
• PubChem SID: 164308431
• PubChem CID: 12517593

CALCULATED PROPERTIES

• Acid pKa: 2.9270334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3736705
• LogD (pH = 7.4): 0.41962597
• Log P: 3.9022644
• Molar Refractivity: 73.5394 cm^3
• Polarizability: 26.937859 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.684

Product Information

• Purity: 95%