oxolan-2-ylmethyl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 255866
• Molecular Formular: C11H13ClO4S
• Molecular Mass: 276.73652
• Monoisotopic Mass: 276.02230758
• SMILES: S(=O)(=O)(OCC1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)OCC1CCCO1
• InChI: InChI=1S/C11H13ClO4S/c12-9-3-5-11(6-4-9)17(13,14)16-8-10-2-1-7-15-10/h3-6,10H,1-2,7-8H2
• InChIKey: SVZUCPOTYAPYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: oxolan-2-ylmethyl 4-chlorobenzenesulfonate
• Synonyms: oxolan-2-ylmethyl 4-chlorobenzene-1-sulfonate

Database IDs

• MDL Number: MFCD09040624
• PubChem SID: 164311776
• PubChem CID: 16228690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5547469
• LogD (pH = 7.4): 2.5547469
• Log P: 2.5547469
• Molar Refractivity: 64.2223 cm^3
• Polarizability: 26.296705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%