2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one

C12H12O4S — CID 171976153

IUPAC2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-10-7-4-8-11(14)12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2
InChIKeyXXUHVXMFTSQIQO-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.98
Rot. Bonds2

About 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one

2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 171976153) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID171976153
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-10-7-4-8-11(14)12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2
InChIKeyXXUHVXMFTSQIQO-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)cyclohexen-1-ol
CID 175687193
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzenesulfonic acid;piperidine-2,6-dione
CID 87079536
5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 22324758
3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
cyclopenten-1-ylsulfonylbenzene
CID 580522
2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 154732323
benzenesulfonylbenzene;formonitrile
CID 174749173
1,2-bis(benzenesulfonyl)benzene
CID 19980733

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one (CID 171976153) is 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is XXUHVXMFTSQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c13-10-7-4-8-11(14)12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2.
What are the key properties of 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one?
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 252.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 171976153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).