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

C10H16O4S — CID 11180889

IUPAC[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)[C@@H]2CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9-4-3-7(5-8(9)11)10(9,2)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,9+,10?/m1/s1
InChIKeyAVXBCNFAWJPVFX-IKZKJGMZSA-N
MW232.30 g/mol
LogP1.27
Rot. Bonds2

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

[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 11180889) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID11180889
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)[C@@H]2CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9-4-3-7(5-8(9)11)10(9,2)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,9+,10?/m1/s1
InChIKeyAVXBCNFAWJPVFX-IKZKJGMZSA-N
XLogP1.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162112079
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7140234
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
7,7-bis(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-one
CID 150051827
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 11180889) is [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(CS(=O)(=O)O)[C@@H]2CC[C@@]1(C)C(=O)C2.
What is the InChIKey of [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is AVXBCNFAWJPVFX-IKZKJGMZSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9-4-3-7(5-8(9)11)10(9,2)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,9+,10?/m1/s1.
What are the key properties of [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 232.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 11180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).