[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).