5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one

C13H14O4S — CID 10858410

IUPAC5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)=CO1
InChIInChI=1S/C13H14O4S/c1-13(2)8-11(14)12(9-17-13)18(15,16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYSWNBWNFDIYCQT-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.07
Rot. Bonds2

About 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one

5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one (PubChem CID 10858410) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
PubChem CID10858410
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)=CO1
InChIInChI=1S/C13H14O4S/c1-13(2)8-11(14)12(9-17-13)18(15,16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYSWNBWNFDIYCQT-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one
CID 12350549
3-(Benzenesulfonyl)-4-methoxybutan-2-one
CID 5323939
(E)-4-ethoxy-3-(4-methylphenyl)sulfonylbut-3-en-2-one
CID 12350550
2-(Benzenesulfonyl)-5-methylhex-1-en-3-one
CID 14112787
3-(Benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 14913003
3-(Benzenesulfonyl)-4-(2,3-dimethylbutan-2-yloxy)butan-2-one
CID 14913004
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
1-Methoxy-4,4-dimethyl-2-(phenylsulfonyl)-3-pentanone
CID 24976679
4-(Benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
CID 9816786
5-(Benzenesulfonyl)-4-methoxypentan-2-one
CID 23531603
3-(Benzenesulfonyl)-4-ethoxybut-3-en-2-one
CID 54103507
2-(Benzenesulfonyl)-4-methylcyclohex-2-en-1-one
CID 68865074

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one (CID 10858410) is 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)=CO1.
What is the InChIKey of 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is YSWNBWNFDIYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-13(2)8-11(14)12(9-17-13)18(15,16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one?
5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 266.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 10858410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).