3-methanesulfonylprop-2-enoic acid

• ChemBase ID: 248057
• Molecular Formular: C4H6O4S
• Molecular Mass: 150.15304
• Monoisotopic Mass: 149.99867967
• SMILES: S(=O)(=O)(/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/S(=O)(=O)C
• InChI: InChI=1S/C4H6O4S/c1-9(7,8)3-2-4(5)6/h2-3H,1H3,(H,5,6)
• InChIKey: KUKIFRWOPQFZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylprop-2-enoic acid
• IUPAC Traditional name: 3-methanesulfonylprop-2-enoic acid
• Synonyms: 3-methanesulfonylprop-2-enoic acid

Database IDs

• MDL Number: MFCD20692347
• PubChem SID: 164303967
• PubChem CID: 5324761

CALCULATED PROPERTIES

• Acid pKa: 2.3780358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1213603
• LogD (pH = 7.4): -4.6582046
• Log P: -1.1424855
• Molar Refractivity: 31.3852 cm^3
• Polarizability: 12.737313 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.112

Product Information

• Purity: 95%