(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid

C9H14O4S — CID 148551868

IUPAC(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C2=O
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(6)10)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyMTHQPLMMFMNYRC-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.88
Rot. Bonds2

About (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid

(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid (PubChem CID 148551868) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid.

Molecular Properties

Compound Name(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
PubChem CID148551868
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C2=O
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(6)10)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyMTHQPLMMFMNYRC-UHFFFAOYSA-N
XLogP0.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.88
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

azane;[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170844552
[3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71478352
7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 175883045
(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 140967302
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
CID 159430806
CID 159430806
(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonic acid
CID 4728735
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 57183569
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170691244

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid?
The IUPAC name of (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid (CID 148551868) is (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid.
What is the SMILES notation for (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid?
The canonical SMILES for (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C2=O.
What is the InChIKey of (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid?
The InChIKey is MTHQPLMMFMNYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(6)10)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid?
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid has a molecular weight of 218.27 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid is sourced from PubChem (CID 148551868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).