[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate

C13H21BrO4S — CID 122226260

IUPAC[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
SMILESC[C@H](CBr)COS(=O)(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C13H21BrO4S/c1-9(7-14)8-18-19(16,17)13-5-4-10(6-11(13)15)12(13,2)3/h9-10H,4-8H2,1-3H3/t9-,10?,13?/m1/s1
InChIKeyGIXINKHFCONYLY-TTXORMCVSA-N
MW353.28 g/mol
LogP2.51
Rot. Bonds5

About [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate

[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate (PubChem CID 122226260) has the molecular formula C13H21BrO4S and a molecular weight of 353.28 g/mol. Its IUPAC name is [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate.

Molecular Properties

Compound Name[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
PubChem CID122226260
Molecular FormulaC13H21BrO4S
Molecular Weight353.28 g/mol
Exact Mass352.03
IUPAC Name[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
SMILESC[C@H](CBr)COS(=O)(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C13H21BrO4S/c1-9(7-14)8-18-19(16,17)13-5-4-10(6-11(13)15)12(13,2)3/h9-10H,4-8H2,1-3H3/t9-,10?,13?/m1/s1
InChIKeyGIXINKHFCONYLY-TTXORMCVSA-N
XLogP2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
CID 12817179
(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 59415686
(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 12014132
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 91306431
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 90200964
[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 170157458

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The IUPAC name of [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate (CID 122226260) is [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate.
What is the SMILES notation for [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The canonical SMILES for [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate is C[C@H](CBr)COS(=O)(=O)C12CCC(CC1=O)C2(C)C.
What is the InChIKey of [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The InChIKey is GIXINKHFCONYLY-TTXORMCVSA-N. The full InChI is InChI=1S/C13H21BrO4S/c1-9(7-14)8-18-19(16,17)13-5-4-10(6-11(13)15)12(13,2)3/h9-10H,4-8H2,1-3H3/t9-,10?,13?/m1/s1.
What are the key properties of [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate has a molecular weight of 353.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate is sourced from PubChem (CID 122226260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).