(3-oxocyclohexen-1-yl) methanesulfonate

C7H10O4S — CID 12641942

IUPAC(3-oxocyclohexen-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C7H10O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3
InChIKeyOWRCCCFFZFANKV-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.60
Rot. Bonds2

About (3-oxocyclohexen-1-yl) methanesulfonate

(3-oxocyclohexen-1-yl) methanesulfonate (PubChem CID 12641942) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) methanesulfonate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) methanesulfonate
PubChem CID12641942
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(3-oxocyclohexen-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C7H10O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3
InChIKeyOWRCCCFFZFANKV-UHFFFAOYSA-N
XLogP0.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) methanesulfonate?
The IUPAC name of (3-oxocyclohexen-1-yl) methanesulfonate (CID 12641942) is (3-oxocyclohexen-1-yl) methanesulfonate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) methanesulfonate?
The canonical SMILES for (3-oxocyclohexen-1-yl) methanesulfonate is CS(=O)(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) methanesulfonate?
The InChIKey is OWRCCCFFZFANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) methanesulfonate?
(3-oxocyclohexen-1-yl) methanesulfonate has a molecular weight of 190.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) methanesulfonate is sourced from PubChem (CID 12641942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).