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21286-54-4 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:287155 http://www.chembase.cn/molecule-287155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
21286-54-4
MDL Number
MFCD00064156
PubChem SID
180672686
PubChem CID
88856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD12271 Please log in.
Data Source Data ID
PubChem 88856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.964539  H Acceptors
H Donor LogD (pH = 5.5) 1.7480035 
LogD (pH = 7.4) 1.7480035  Log P 1.7480035 
Molar Refractivity 58.2324 cm3 Polarizability 23.925394 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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