1,4-dimethyl 2-(chlorosulfonyl)benzene-1,4-dicarboxylate

• ChemBase ID: 232518
• Molecular Formular: C10H9ClO6S
• Molecular Mass: 292.69286
• Monoisotopic Mass: 291.98083669
• SMILES: S(=O)(=O)(c1c(C(=O)OC)ccc(c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)Cl)C(=O)OC
• InChI: InChI=1S/C10H9ClO6S/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)18(11,14)15/h3-5H,1-2H3
• InChIKey: YZQWTLPSBDFBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(chlorosulfonyl)benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-(chlorosulfonyl)benzene-1,4-dicarboxylate
• Synonyms: dimethyl 2-(chlorosulfonyl)terephthalate

Database IDs

• MDL Number: MFCD04614748
• PubChem SID: 164288428
• PubChem CID: 3844300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9265028
• LogD (pH = 7.4): 1.9265028
• Log P: 1.9265028
• Molar Refractivity: 64.3028 cm^3
• Polarizability: 25.451918 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%