3-(prop-2-yn-1-ylsulfanyl)benzoic acid

• ChemBase ID: 236828
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: C(=O)(c1cc(SCC#C)ccc1)O
• Canonical SMILES: C#CCSc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8O2S/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h1,3-5,7H,6H2,(H,11,12)
• InChIKey: GQMDRCWQRMEHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-(prop-2-yn-1-ylsulfanyl)benzoic acid
• Synonyms: 3-(prop-2-yn-1-ylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD19666533
• PubChem SID: 164292738
• PubChem CID: 64172315

CALCULATED PROPERTIES

• Acid pKa: 3.9474652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82337046
• LogD (pH = 7.4): -0.8050722
• Log P: 2.3833508
• Molar Refractivity: 53.7025 cm^3
• Polarizability: 20.12461 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%