3-(3-chlorothiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 86308
• Molecular Formular: C7H5ClO2S
• Molecular Mass: 188.6314
• Monoisotopic Mass: 187.96987808
• SMILES: s1c(c(cc1)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1sccc1Cl
• InChI: InChI=1S/C7H5ClO2S/c8-5-3-4-11-6(5)1-2-7(9)10/h1-4H,(H,9,10)
• InChIKey: KNXPMWWSPPOEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorothiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-chlorothiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(3-chloro-2-thienyl)acrylic acid

Database IDs

• MDL Number: MFCD01934697
• PubChem SID: 162073424
• PubChem CID: 5712591

CALCULATED PROPERTIES

• Acid pKa: 3.6685932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82386726
• LogD (pH = 7.4): -0.6648425
• Log P: 2.6530123
• Molar Refractivity: 44.7546 cm^3
• Polarizability: 16.846552 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true