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

• ChemBase ID: 263906
• Molecular Formular: C11H11ClO5S
• Molecular Mass: 290.72004
• Monoisotopic Mass: 290.00157213
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)OC)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C11H11ClO5S/c1-16-9-5-3-8(4-6-11(13)17-2)7-10(9)18(12,14)15/h3-7H,1-2H3/b6-4+
• InChIKey: RWMZOUXMDFTECQ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196195
• PubChem SID: 164319816
• PubChem CID: 45792442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3039453
• LogD (pH = 7.4): 2.3039453
• Log P: 2.3039453
• Molar Refractivity: 68.4864 cm^3
• Polarizability: 26.957987 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%