2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride

• ChemBase ID: 19203
• Molecular Formular: C11H13ClO3S
• Molecular Mass: 260.73712
• Monoisotopic Mass: 260.02739296
• SMILES: S(=O)(=O)(c1cc2c(OC(CC2)(C)C)cc1)Cl
• Canonical SMILES: CC1(C)CCc2c(O1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO3S/c1-11(2)6-5-8-7-9(16(12,13)14)3-4-10(8)15-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: UUQKIRXYJVLZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1-benzopyran-6-sulfonyl chloride
• Synonyms: 2,2-dimethyl-6-chromanesulfonyl chloride; 2,2-Dimethyl-chroman-6-sulfonyl chloride; 2,2-Dimethylchromane-6-sulphonyl chloride

Database IDs

• CAS Number: 131880-55-2
• MDL Number: MFCD03407324
• PubChem SID: 160982510
• PubChem CID: 2779774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9434865
• LogD (pH = 7.4): 2.9434865
• Log P: 2.9434865
• Molar Refractivity: 63.683 cm^3
• Polarizability: 25.477402 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%