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

• ChemBase ID: 263648
• Molecular Formular: C10H9ClO4S
• Molecular Mass: 260.69406
• Monoisotopic Mass: 259.99100745
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-7H,1H3/b7-4+
• InChIKey: GMILRSSKKFEWKB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16039983
• PubChem SID: 164319558
• PubChem CID: 47002168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4616168
• LogD (pH = 7.4): 2.4616168
• Log P: 2.4616168
• Molar Refractivity: 62.0232 cm^3
• Polarizability: 24.400719 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%