2-[1-(methanesulfonylmethyl)cyclopropyl]acetic acid

• ChemBase ID: 285881
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: S(=O)(=O)(CC1(CC1)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1(CC1)CS(=O)(=O)C
• InChI: InChI=1S/C7H12O4S/c1-12(10,11)5-7(2-3-7)4-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: DRORZNJBYJYRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(methanesulfonylmethyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [1-(methanesulfonylmethyl)cyclopropyl]acetic acid
• Synonyms: 2-[1-(methanesulfonylmethyl)cyclopropyl]acetic acid

Database IDs

• MDL Number: MFCD21236014
• PubChem SID: 180671412
• PubChem CID: 65441544

CALCULATED PROPERTIES

• Acid pKa: 3.803728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5644724
• LogD (pH = 7.4): -4.126544
• Log P: -0.8658775
• Molar Refractivity: 43.0565 cm^3
• Polarizability: 17.721668 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.583

Product Information

• Purity: 95%