[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate

C10H16O4S — CID 90200964

IUPAC[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(OS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyWCIWAEVXQSYRML-GMSGAONNSA-N
MW232.30 g/mol
LogP1.11
Rot. Bonds2

About [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 90200964) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID90200964
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(OS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyWCIWAEVXQSYRML-GMSGAONNSA-N
XLogP1.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 170157458
1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 58975844
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
N-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 573997
CID 53427530
CID 53427530
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354
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
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 90200964) is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate is CC1(C)[C@@H]2CC[C@@]1(OS(C)(=O)=O)C(=O)C2.
What is the InChIKey of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is WCIWAEVXQSYRML-GMSGAONNSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10-/m1/s1.
What are the key properties of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 232.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 90200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).