4-(benzenesulfonyl)-6-methyloxan-3-one

C12H14O4S — CID 101176017

IUPAC4-(benzenesulfonyl)-6-methyloxan-3-one
SMILESCC1CC(S(=O)(=O)c2ccccc2)C(=O)CO1
InChIInChI=1S/C12H14O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeySOUBILDMIPGJFN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.21
Rot. Bonds2

About 4-(benzenesulfonyl)-6-methyloxan-3-one

4-(benzenesulfonyl)-6-methyloxan-3-one (PubChem CID 101176017) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyloxan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methyloxan-3-one
PubChem CID101176017
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-(benzenesulfonyl)-6-methyloxan-3-one
SMILESCC1CC(S(=O)(=O)c2ccccc2)C(=O)CO1
InChIInChI=1S/C12H14O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeySOUBILDMIPGJFN-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole
CID 56970537
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
CID 167093009
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
3-(benzenesulfonyl)pyrrolidin-2-one
CID 141214960
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium
CID 11809715
[(2Z)-2-(ethoxymethylidene)cyclopentyl]sulfonylbenzene
CID 134999007
(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
CID 71025902

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyloxan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-6-methyloxan-3-one (CID 101176017) is 4-(benzenesulfonyl)-6-methyloxan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methyloxan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-6-methyloxan-3-one is CC1CC(S(=O)(=O)c2ccccc2)C(=O)CO1.
What is the InChIKey of 4-(benzenesulfonyl)-6-methyloxan-3-one?
The InChIKey is SOUBILDMIPGJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-6-methyloxan-3-one?
4-(benzenesulfonyl)-6-methyloxan-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methyloxan-3-one is sourced from PubChem (CID 101176017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).