ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C12H22O4S — CID 161096560

IUPACethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.CCS(=O)(=O)O
InChIInChI=1S/C10H16O.C2H6O3S/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-6(3,4)5/h7H,4-6H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyUHWIODUSPRQFQF-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.30
Rot. Bonds1

About ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 161096560) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Nameethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID161096560
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.CCS(=O)(=O)O
InChIInChI=1S/C10H16O.C2H6O3S/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-6(3,4)5/h7H,4-6H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyUHWIODUSPRQFQF-UHFFFAOYSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 161096560) is ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UHWIODUSPRQFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H6O3S/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-6(3,4)5/h7H,4-6H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 262.37 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 161096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).