2-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234628
• Molecular Formular: C10H10FNO3S
• Molecular Mass: 243.2547032
• Monoisotopic Mass: 243.03654241
• SMILES: N(c1c(F)cccc1)C(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1F)CSCC(=O)O
• InChI: InChI=1S/C10H10FNO3S/c11-7-3-1-2-4-8(7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: QTUAYANJBVLYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(2-fluorophenyl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD02743455
• PubChem SID: 164290538
• PubChem CID: 864241

CALCULATED PROPERTIES

• Acid pKa: 3.678064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6861154
• LogD (pH = 7.4): -2.1803179
• Log P: 1.1338822
• Molar Refractivity: 59.8498 cm^3
• Polarizability: 22.26451 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%