2-cyclopropylmethanesulfinylacetic acid

• ChemBase ID: 308219
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: S(=O)(CC(=O)O)CC1CC1
• Canonical SMILES: O=S(CC(=O)O)CC1CC1
• InChI: InChI=1S/C6H10O3S/c7-6(8)4-10(9)3-5-1-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: WYZBBWYYTWZHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylmethanesulfinylacetic acid
• IUPAC Traditional name: cyclopropylmethanesulfinylacetic acid
• Synonyms: [(cyclopropylmethyl)sulfinyl]acetic acid

Database IDs

• CAS Number: 1177286-62-2
• MDL Number: MFCD09864580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3062057
• LogD (pH = 7.4): -3.8318715
• Log P: -0.5405482
• Molar Refractivity: 38.6408 cm^3
• Polarizability: 15.271367 Å^3
• Polar Surface Area: 54.37 Å^2