4-(thiophen-2-ylmethyl)benzoic acid

• ChemBase ID: 101518
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: C(=O)(c1ccc(Cc2sccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
• InChIKey: OAIBKSRZDOMJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(thiophen-2-ylmethyl)benzoic acid
• Synonyms: 4-(thien-2-ylmethyl)benzoic acid

Database IDs

• CAS Number: 1002727-90-3
• MDL Number: MFCD12198116
• PubChem SID: 162088031
• PubChem CID: 20038987

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.163297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.282023
• LogD (pH = 7.4): 0.57741326
• Log P: 3.635504
• Molar Refractivity: 60.0953 cm^3
• Polarizability: 22.66112 Å^3

PROPERTIES

Product Information

• Purity: 97%