4-methoxy-2,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 19217
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1cc(c(cc1C)OC)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-5-9(14(10,11)12)7(2)4-8(6)13-3/h4-5H,1-3H3
• InChIKey: RGOCLWBHRMQADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2,5-dimethylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-2,5-dimethylbenzenesulfonyl chloride; 4-Methoxy-2,5-dimethyl-benzenesulfonyl chloride; 4-methoxy-2,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 91179-12-3
• MDL Number: MFCD08688025
• PubChem SID: 160982524
• PubChem CID: 640198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7887204
• LogD (pH = 7.4): 2.7887204
• Log P: 2.7887204
• Molar Refractivity: 56.7978 cm^3
• Polarizability: 22.463472 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Partition Coefficient: 2.678
• Hydrophobicity(logP): 1.087

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%