2-phenylcyclopentyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 245525
• Molecular Formular: C18H20O3S
• Molecular Mass: 316.4146
• Monoisotopic Mass: 316.1133155
• SMILES: S(=O)(=O)(OC1C(c2ccccc2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCCC1c1ccccc1
• InChI: InChI=1S/C18H20O3S/c1-14-10-12-16(13-11-14)22(19,20)21-18-9-5-8-17(18)15-6-3-2-4-7-15/h2-4,6-7,10-13,17-18H,5,8-9H2,1H3
• InChIKey: SGVUYDDHWKAZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclopentyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-phenylcyclopentyl 4-methylbenzenesulfonate
• Synonyms: 2-phenylcyclopentyl 4-methylbenzene-1-sulfonate

Database IDs

• PubChem SID: 164301435
• PubChem CID: 14068390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8990135
• LogD (pH = 7.4): 4.8990135
• Log P: 4.8990135
• Molar Refractivity: 87.1838 cm^3
• Polarizability: 34.985016 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 4.35

Product Information

• Purity: 95%