1-chloro-3-methanesulfonyl-2-methylpropane

• ChemBase ID: 237497
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CC(CCl)C)C
• Canonical SMILES: ClCC(CS(=O)(=O)C)C
• InChI: InChI=1S/C5H11ClO2S/c1-5(3-6)4-9(2,7)8/h5H,3-4H2,1-2H3
• InChIKey: ZCCSBEINTQALFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methanesulfonyl-2-methylpropane
• IUPAC Traditional name: 1-chloro-3-methanesulfonyl-2-methylpropane
• Synonyms: 1-chloro-3-methanesulfonyl-2-methylpropane

Database IDs

• MDL Number: MFCD19682592
• PubChem SID: 164293407
• PubChem CID: 64231870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.054990616
• LogD (pH = 7.4): 0.054990616
• Log P: 0.054990616
• Molar Refractivity: 39.0751 cm^3
• Polarizability: 16.021881 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.178

Product Information

• Purity: 95%