2-methoxy-5-propanoylbenzene-1-sulfonyl chloride

• ChemBase ID: 164642
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: c1c(c(ccc1C(=O)CC)OC)S(=O)(=O)Cl
• Canonical SMILES: CCC(=O)c1ccc(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C10H11ClO4S/c1-3-8(12)7-4-5-9(15-2)10(6-7)16(11,13)14/h4-6H,3H2,1-2H3
• InChIKey: XVZBXDNOPBGYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-propanoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-5-propanoylbenzenesulfonyl chloride
• Synonyms: 2-Methoxy-5-(1-oxopropyl)benzenesulfonyl Chloride; 1-(3'-Chlorosulfonyl-4'-methoxyphenyl)-1-propanone

Database IDs

• CAS Number: 932896-41-8
• PubChem SID: 162258777
• PubChem CID: 24226011

CALCULATED PROPERTIES

• Acid pKa: 16.519949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.020061
• LogD (pH = 7.4): 2.020061
• Log P: 2.020061
• Molar Refractivity: 61.7451 cm^3
• Polarizability: 24.552185 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; THF
• Apperance: Brown Solid