ethyl 3-[4-(chlorosulfonyl)phenyl]prop-2-enoate

• ChemBase ID: 267633
• Molecular Formular: C11H11ClO4S
• Molecular Mass: 274.72064
• Monoisotopic Mass: 274.00665751
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)OCC)cc1)Cl
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-8H,2H2,1H3
• InChIKey: RMNMKTHFABQFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl 3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
• Synonyms: ethyl 3-[4-(chlorosulfonyl)phenyl]prop-2-enoate

Database IDs

• MDL Number: MFCD16547604
• PubChem SID: 164323543
• PubChem CID: 47003066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8184247
• LogD (pH = 7.4): 2.8184247
• Log P: 2.8184247
• Molar Refractivity: 66.7718 cm^3
• Polarizability: 26.22593 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%