2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate

C18H22O5S — CID 134852981

IUPAC2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(COS(=O)(=O)c1ccc(C)cc1)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C18H22O5S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(15(3)19)11-5-4-6-17(18)20/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyXQQSKWLAKBRYCR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.98
Rot. Bonds6

About 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate

2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate (PubChem CID 134852981) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate
PubChem CID134852981
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(COS(=O)(=O)c1ccc(C)cc1)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C18H22O5S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(15(3)19)11-5-4-6-17(18)20/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyXQQSKWLAKBRYCR-UHFFFAOYSA-N
XLogP2.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

FL-386
CID 134847
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
1-Methyl-2-oxocyclopentylmethyl p-toluenesulfonate
CID 3595996
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate
CID 168720281
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
(11,11,11-Trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
CID 135066525
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998
Ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000
Cyclohexanone, 3-(hydroxymethyl)-, p-toluenesulfonate
CID 573550

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate (CID 134852981) is 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate is C=C(COS(=O)(=O)c1ccc(C)cc1)C1(C(C)=O)CCCCC1=O.
What is the InChIKey of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate?
The InChIKey is XQQSKWLAKBRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(15(3)19)11-5-4-6-17(18)20/h7-10H,2,4-6,11-12H2,1,3H3.
What are the key properties of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate?
2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134852981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).