3-methanesulfonylcyclopentan-1-ol

• ChemBase ID: 286656
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S(=O)(=O)(C1CC(CC1)O)C
• Canonical SMILES: OC1CCC(C1)S(=O)(=O)C
• InChI: InChI=1S/C6H12O3S/c1-10(8,9)6-3-2-5(7)4-6/h5-7H,2-4H2,1H3
• InChIKey: OBRKSOQORKLGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylcyclopentan-1-ol
• IUPAC Traditional name: 3-methanesulfonylcyclopentan-1-ol
• Synonyms: 3-methanesulfonylcyclopentan-1-ol

Database IDs

• MDL Number: MFCD20403001
• PubChem SID: 180672187
• PubChem CID: 64725093

CALCULATED PROPERTIES

• Acid pKa: 15.205649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.101404
• LogD (pH = 7.4): -1.101404
• Log P: -1.101404
• Molar Refractivity: 38.4061 cm^3
• Polarizability: 15.918809 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.159

Product Information

• Purity: 95%