4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one

C13H10O3S — CID 131848252

IUPAC4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CS(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C13H10O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-10H
InChIKeyHRFMNFUOIAVCNJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.04
Rot. Bonds2

About 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one

4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 131848252) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
PubChem CID131848252
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CS(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C13H10O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-10H
InChIKeyHRFMNFUOIAVCNJ-UHFFFAOYSA-N
XLogP2.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one (CID 131848252) is 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one is O=C1C=CC(=CS(=O)(=O)c2ccccc2)C=C1.
What is the InChIKey of 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is HRFMNFUOIAVCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-10H.
What are the key properties of 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one?
4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 246.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 131848252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).