2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate

C9H13O6S- — CID 59360412

IUPAC2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate
SMILESO=C1CCCCC1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C9H14O6S/c10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h7H,1-6H2,(H,12,13,14)/p-1
InChIKeyUXCPVLFXOIIHBA-UHFFFAOYSA-M
MW249.26 g/mol
LogP-0.17
Rot. Bonds4

About 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate

2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate (PubChem CID 59360412) has the molecular formula C9H13O6S- and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate
PubChem CID59360412
Molecular FormulaC9H13O6S-
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate
SMILESO=C1CCCCC1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C9H14O6S/c10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h7H,1-6H2,(H,12,13,14)/p-1
InChIKeyUXCPVLFXOIIHBA-UHFFFAOYSA-M
XLogP-0.17
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
CID 101406587
[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate
CID 134849878
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928
1-[(1S)-2-oxocyclohexyl]-10-[(1R)-2-oxocyclohexyl]decane-1,10-dione
CID 92840383
3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate
CID 140586093
2-oxocyclohexane-1-sulfonate
CID 74932974
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
2-oxocyclodecane-1-carboxylic acid
CID 123244832

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate?
The IUPAC name of 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate (CID 59360412) is 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate.
What is the SMILES notation for 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate?
The canonical SMILES for 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate is O=C1CCCCC1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate?
The InChIKey is UXCPVLFXOIIHBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O6S/c10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h7H,1-6H2,(H,12,13,14)/p-1.
What are the key properties of 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate?
2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate has a molecular weight of 249.26 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate is sourced from PubChem (CID 59360412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).