1-methanesulfonylcyclopropane-1-carboxylic acid

• ChemBase ID: 61904
• Molecular Formular: C5H8O4S
• Molecular Mass: 164.17962
• Monoisotopic Mass: 164.01432974
• SMILES: C1(S(=O)(=O)C)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)S(=O)(=O)C
• InChI: InChI=1S/C5H8O4S/c1-10(8,9)5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
• InChIKey: SSESRMFTJIQDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylcyclopropane-1-carboxylic acid
• Synonyms: 1-Methanesulfonylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16766463
• PubChem SID: 162027643
• PubChem CID: 62474537

CALCULATED PROPERTIES

• Acid pKa: 3.1162782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0282335
• LogD (pH = 7.4): -4.1317573
• Log P: -0.6727091
• Molar Refractivity: 33.6196 cm^3
• Polarizability: 14.10453 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%