methyl (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

• ChemBase ID: 264612
• Molecular Formular: C12H13ClO6S
• Molecular Mass: 320.74602
• Monoisotopic Mass: 320.01213682
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)OC)OC)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1cc(OC)c(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C12H13ClO6S/c1-17-9-6-8(4-5-11(14)18-2)7-10(12(9)19-3)20(13,15)16/h4-7H,1-3H3/b5-4+
• InChIKey: SDISMLGZFRAZOO-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
• Synonyms: methyl (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

Database IDs

• MDL Number: MFCD14705608
• PubChem SID: 164320522
• PubChem CID: 47002242

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.146274
• LogD (pH = 7.4): 2.146274
• Log P: 2.146274
• Molar Refractivity: 74.9496 cm^3
• Polarizability: 29.516937 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%