[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride

• ChemBase ID: 287155
• Molecular Formular: C10H15ClO3S
• Molecular Mass: 250.7423
• Monoisotopic Mass: 250.04304302
• SMILES: O=S(=O)(C[C@@]12C(C)(C)[C@@H](CC1=O)CC2)Cl
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C10H15ClO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
• InChIKey: BGABKEVTHIJBIW-GMSGAONNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
• IUPAC Traditional name: [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
• Synonyms: ((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 21286-54-4
• MDL Number: MFCD00064156
• PubChem SID: 180672686
• PubChem CID: 88856

CALCULATED PROPERTIES

• Acid pKa: 19.964539
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7480035
• LogD (pH = 7.4): 1.7480035
• Log P: 1.7480035
• Molar Refractivity: 58.2324 cm^3
• Polarizability: 23.925394 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%