bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride

C10H14BrClO3S — CID 91306431

IUPACbromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
SMILESCC1(C)C2CCC1(C(Br)S(=O)(=O)Cl)C(=O)C2
InChIInChI=1S/C10H14BrClO3S/c1-9(2)6-3-4-10(9,7(13)5-6)8(11)16(12,14)15/h6,8H,3-5H2,1-2H3
InChIKeyBGWIJHSRGXSACC-UHFFFAOYSA-N
MW329.64 g/mol
LogP2.67
Rot. Bonds2

About bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride

bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride (PubChem CID 91306431) has the molecular formula C10H14BrClO3S and a molecular weight of 329.64 g/mol. Its IUPAC name is bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride.

Molecular Properties

Compound Namebromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
PubChem CID91306431
Molecular FormulaC10H14BrClO3S
Molecular Weight329.64 g/mol
Exact Mass327.95
IUPAC Namebromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
SMILESCC1(C)C2CCC1(C(Br)S(=O)(=O)Cl)C(=O)C2
InChIInChI=1S/C10H14BrClO3S/c1-9(2)6-3-4-10(9,7(13)5-6)8(11)16(12,14)15/h6,8H,3-5H2,1-2H3
InChIKeyBGWIJHSRGXSACC-UHFFFAOYSA-N
XLogP2.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 12014132
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole
CID 88688091
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15479319
[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 88504000
phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate
CID 175281567
(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate
CID 174480203
phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate
CID 174507031
(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 59415686
7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
CID 12817179

Frequently Asked Questions

What is the IUPAC name of bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The IUPAC name of bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride (CID 91306431) is bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride.
What is the SMILES notation for bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The canonical SMILES for bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride is CC1(C)C2CCC1(C(Br)S(=O)(=O)Cl)C(=O)C2.
What is the InChIKey of bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The InChIKey is BGWIJHSRGXSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClO3S/c1-9(2)6-3-4-10(9,7(13)5-6)8(11)16(12,14)15/h6,8H,3-5H2,1-2H3.
What are the key properties of bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride has a molecular weight of 329.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride is sourced from PubChem (CID 91306431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).