3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one

C13H14O3S — CID 135393625

IUPAC3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(=O)C2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H14O3S/c1-10-5-7-12(8-6-10)17(15,16)13-4-2-3-11(14)9-13/h5-9H,2-4H2,1H3
InChIKeyDVTONZMCZGWGRG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.41
Rot. Bonds2

About 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one

3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one (PubChem CID 135393625) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one
PubChem CID135393625
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(=O)C2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H14O3S/c1-10-5-7-12(8-6-10)17(15,16)13-4-2-3-11(14)9-13/h5-9H,2-4H2,1H3
InChIKeyDVTONZMCZGWGRG-UHFFFAOYSA-N
XLogP2.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1Z)-1-(4-methylphenyl)sulfonylcyclododecene
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1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
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1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
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methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
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1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
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1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
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1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one (CID 135393625) is 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one is Cc1ccc(S(=O)(=O)C2=CC(=O)CCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one?
The InChIKey is DVTONZMCZGWGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10-5-7-12(8-6-10)17(15,16)13-4-2-3-11(14)9-13/h5-9H,2-4H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one?
3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one has a molecular weight of 250.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one is sourced from PubChem (CID 135393625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).