7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid

C9H14O4S — CID 12817179

IUPAC7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
SMILESCC1(C)C2CCC1(S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyIXWZXBXSJGVUDC-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.02
Rot. Bonds1

About 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid

7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid (PubChem CID 12817179) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
PubChem CID12817179
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
SMILESCC1(C)C2CCC1(S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyIXWZXBXSJGVUDC-UHFFFAOYSA-N
XLogP1.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.02
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

(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 59415686
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 53239219
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 122226260
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
1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 58975844
2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162112079
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid?
The IUPAC name of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid (CID 12817179) is 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid.
What is the SMILES notation for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid?
The canonical SMILES for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid is CC1(C)C2CCC1(S(=O)(=O)O)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid?
The InChIKey is IXWZXBXSJGVUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid?
7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid has a molecular weight of 218.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid is sourced from PubChem (CID 12817179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).