4-(cyclopentyloxy)-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 257584
• Molecular Formular: C12H15ClO3S
• Molecular Mass: 274.7637
• Monoisotopic Mass: 274.04304302
• SMILES: S(=O)(=O)(c1cc(c(OC2CCCC2)cc1)C)Cl
• Canonical SMILES: Cc1cc(ccc1OC1CCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H15ClO3S/c1-9-8-11(17(13,14)15)6-7-12(9)16-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
• InChIKey: DVDZPGLQVLJPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentyloxy)-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(cyclopentyloxy)-3-methylbenzenesulfonyl chloride
• Synonyms: 4-(cyclopentyloxy)-3-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09814635
• PubChem SID: 164313494
• PubChem CID: 20116980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6300008
• LogD (pH = 7.4): 3.6300008
• Log P: 3.6300008
• Molar Refractivity: 68.1698 cm^3
• Polarizability: 27.308481 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%