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

C12H22O5S — CID 162112079

IUPAC2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.O=S(=O)(O)CCO
InChIInChI=1S/C10H16O.C2H6O4S/c1-9(2)7-4-5-10(9,3)8(11)6-7;3-1-2-7(4,5)6/h7H,4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyZGHABXZOKITYDX-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.27
Rot. Bonds2

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

2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 162112079) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID162112079
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.O=S(=O)(O)CCO
InChIInChI=1S/C10H16O.C2H6O4S/c1-9(2)7-4-5-10(9,3)8(11)6-7;3-1-2-7(4,5)6/h7H,4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyZGHABXZOKITYDX-UHFFFAOYSA-N
XLogP1.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354
naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160554902
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
7,7-bis(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-one
CID 150051827

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 162112079) is 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.O=S(=O)(O)CCO.
What is the InChIKey of 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZGHABXZOKITYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H6O4S/c1-9(2)7-4-5-10(9,3)8(11)6-7;3-1-2-7(4,5)6/h7H,4-6H2,1-3H3;3H,1-2H2,(H,4,5,6).
What are the key properties of 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 278.37 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 162112079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).