2-(4-methylphenyl)sulfonylethenone

C9H8O3S — CID 54505790

IUPAC2-(4-methylphenyl)sulfonylethenone
SMILESCc1ccc(S(=O)(=O)C=C=O)cc1
InChIInChI=1S/C9H8O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,7H,1H3
InChIKeyARQXCWMZGJBBEV-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.11
Rot. Bonds2

About 2-(4-methylphenyl)sulfonylethenone

2-(4-methylphenyl)sulfonylethenone (PubChem CID 54505790) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethenone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethenone
PubChem CID54505790
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name2-(4-methylphenyl)sulfonylethenone
SMILESCc1ccc(S(=O)(=O)C=C=O)cc1
InChIInChI=1S/C9H8O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,7H,1H3
InChIKeyARQXCWMZGJBBEV-UHFFFAOYSA-N
XLogP1.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
CID 13012826
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
methane;4-methylbenzenesulfonamide
CID 66673954
1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
CID 85299579
1-methyl-4-[(4-methylphenyl)sulfonylmethylidene]pyridine
CID 71348390
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethenone?
The IUPAC name of 2-(4-methylphenyl)sulfonylethenone (CID 54505790) is 2-(4-methylphenyl)sulfonylethenone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethenone?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethenone is Cc1ccc(S(=O)(=O)C=C=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethenone?
The InChIKey is ARQXCWMZGJBBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,7H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethenone?
2-(4-methylphenyl)sulfonylethenone has a molecular weight of 196.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethenone is sourced from PubChem (CID 54505790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).