(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate

C13H12O5S — CID 141020964

IUPAC(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESO=C1C=C(OC(=O)C2C=CC=CC2=S(=O)=O)CCC1
InChIInChI=1S/C13H12O5S/c14-9-4-3-5-10(8-9)18-13(15)11-6-1-2-7-12(11)19(16)17/h1-2,6-8,11H,3-5H2
InChIKeyDCAKMAMANLAWES-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.96
Rot. Bonds2

About (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate

(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141020964) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141020964
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESO=C1C=C(OC(=O)C2C=CC=CC2=S(=O)=O)CCC1
InChIInChI=1S/C13H12O5S/c14-9-4-3-5-10(8-9)18-13(15)11-6-1-2-7-12(11)19(16)17/h1-2,6-8,11H,3-5H2
InChIKeyDCAKMAMANLAWES-UHFFFAOYSA-N
XLogP0.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate (CID 141020964) is (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate is O=C1C=C(OC(=O)C2C=CC=CC2=S(=O)=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DCAKMAMANLAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-9-4-3-5-10(8-9)18-13(15)11-6-1-2-7-12(11)19(16)17/h1-2,6-8,11H,3-5H2.
What are the key properties of (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141020964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).