2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 12990
• Molecular Formular: C10H10FNO3S
• Molecular Mass: 243.2547032
• Monoisotopic Mass: 243.03654241
• SMILES: c1c(ccc(c1)NC(=O)CSCC(=O)O)F
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CSCC(=O)O
• InChI: InChI=1S/C10H10FNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: HCXVWZPKHSIFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)acetic acid; [(4-Fluoro-phenylcarbamoyl)-methylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD00176242
• PubChem SID: 160976297
• PubChem CID: 710295

CALCULATED PROPERTIES

• Acid pKa: 3.6251068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73724985
• LogD (pH = 7.4): -2.2002306
• Log P: 1.1338822
• Molar Refractivity: 59.8498 cm^3
• Polarizability: 22.263596 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%