5-methyl-2-(oxolan-2-ylmethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 270847
• Molecular Formular: C12H15ClO4S
• Molecular Mass: 290.7631
• Monoisotopic Mass: 290.03795764
• SMILES: S(=O)(=O)(c1c(OCC2OCCC2)ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Cl)OCC1CCCO1
• InChI: InChI=1S/C12H15ClO4S/c1-9-4-5-11(12(7-9)18(13,14)15)17-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3
• InChIKey: ZXIQBSIVKMBCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(oxolan-2-ylmethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
• Synonyms: 5-methyl-2-(oxolan-2-ylmethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09804939
• PubChem SID: 164326757
• PubChem CID: 20118883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.693888
• LogD (pH = 7.4): 2.693888
• Log P: 2.693888
• Molar Refractivity: 70.0113 cm^3
• Polarizability: 28.046103 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%