(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate

C13H14O4S — CID 12682852

IUPAC(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H14O4S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h5-9H,2-4H2,1H3
InChIKeyGXNINWMTFAYUGB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.34
Rot. Bonds3

About (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate

(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate (PubChem CID 12682852) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate
PubChem CID12682852
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H14O4S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h5-9H,2-4H2,1H3
InChIKeyGXNINWMTFAYUGB-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.34
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) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate (CID 12682852) is (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CC(=O)CCC2)cc1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate?
The InChIKey is GXNINWMTFAYUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h5-9H,2-4H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate?
(3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate has a molecular weight of 266.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).