1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone

C15H16O4S — CID 10402075

IUPAC1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)=CC1
InChIInChI=1S/C15H16O4S/c1-11(16)15-9-8-13(19-12(15)2)10-20(17,18)14-6-4-3-5-7-14/h3-8H,9-10H2,1-2H3
InChIKeyLQGDFKPNCYEXSP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.63
Rot. Bonds4

About 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone

1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone (PubChem CID 10402075) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone
PubChem CID10402075
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)=CC1
InChIInChI=1S/C15H16O4S/c1-11(16)15-9-8-13(19-12(15)2)10-20(17,18)14-6-4-3-5-7-14/h3-8H,9-10H2,1-2H3
InChIKeyLQGDFKPNCYEXSP-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
CID 10934465
(E)-1-(benzenesulfonyl)pent-3-en-2-one
CID 10977108
2-Cyclopenten-1-one, 2-methyl-3-[(phenylsulfonyl)methyl]-
CID 11807077
(E)-3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one
CID 12350549
4-(Benzenesulfonyl)butan-2-one
CID 700423
Tert-butyl 2-(phenylsulfonyl)acetate
CID 11032496
2-Cyclohexen-1-one, 2-(phenylsulfonyl)-
CID 11776271
1-(Benzenesulfonyl)hexan-2-one
CID 13816209

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone?
The IUPAC name of 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone (CID 10402075) is 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone.
What is the SMILES notation for 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone?
The canonical SMILES for 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone is CC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)=CC1.
What is the InChIKey of 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone?
The InChIKey is LQGDFKPNCYEXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-11(16)15-9-8-13(19-12(15)2)10-20(17,18)14-6-4-3-5-7-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone?
1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone has a molecular weight of 292.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone is sourced from PubChem (CID 10402075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).