1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone

C13H14O5S2 — CID 1485939

IUPAC1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1
InChIInChI=1S/C13H14O5S2/c1-9-3-5-11(6-4-9)20(17,18)13-8-19(15,16)7-12(13)10(2)14/h3-6H,7-8H2,1-2H3
InChIKeyMJIXXDBVPOZQDI-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.04
Rot. Bonds3

About 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone

1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone (PubChem CID 1485939) has the molecular formula C13H14O5S2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone
PubChem CID1485939
Molecular FormulaC13H14O5S2
Molecular Weight314.38 g/mol
Exact Mass314.03
IUPAC Name1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1
InChIInChI=1S/C13H14O5S2/c1-9-3-5-11(6-4-9)20(17,18)13-8-19(15,16)7-12(13)10(2)14/h3-6H,7-8H2,1-2H3
InChIKeyMJIXXDBVPOZQDI-UHFFFAOYSA-N
XLogP1.04
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone (CID 1485939) is 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone is CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone?
The InChIKey is MJIXXDBVPOZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S2/c1-9-3-5-11(6-4-9)20(17,18)13-8-19(15,16)7-12(13)10(2)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone?
1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone has a molecular weight of 314.38 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]ethanone is sourced from PubChem (CID 1485939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).