3,4-diethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 249777
• Molecular Formular: C10H13ClO4S
• Molecular Mass: 264.72582
• Monoisotopic Mass: 264.02230758
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO4S/c1-3-14-9-6-5-8(16(11,12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: NWZSKQICFWXUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-diethoxybenzenesulfonyl chloride
• Synonyms: 3,4-diethoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 99188-17-7
• MDL Number: MFCD07323949
• PubChem SID: 164305687
• PubChem CID: 4962673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3178222
• LogD (pH = 7.4): 2.3178222
• Log P: 2.3178222
• Molar Refractivity: 62.6758 cm^3
• Polarizability: 25.160389 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%