3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

C18H22O4S — CID 70195456

IUPAC3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)C2CCCCC2)cc1
InChIInChI=1S/C18H22O4S/c1-23(20,21)15-9-7-14(8-10-15)17(13-5-3-2-4-6-13)16-11-12-22-18(16)19/h7-10,13H,2-6,11-12H2,1H3
InChIKeyGXLOCXRMSNTPML-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.37
Rot. Bonds3

About 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 70195456) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID70195456
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)C2CCCCC2)cc1
InChIInChI=1S/C18H22O4S/c1-23(20,21)15-9-7-14(8-10-15)17(13-5-3-2-4-6-13)16-11-12-22-18(16)19/h7-10,13H,2-6,11-12H2,1H3
InChIKeyGXLOCXRMSNTPML-UHFFFAOYSA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 15383981
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 150155729
2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
CID 57046884
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
(4-methylsulfonylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783940
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
4-[(4-fluoro-3-methylphenyl)-(2-oxooxolan-3-ylidene)methyl]benzenesulfonamide
CID 70196084
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 81467196
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 70195456) is 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(C(=C2CCOC2=O)C2CCCCC2)cc1.
What is the InChIKey of 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is GXLOCXRMSNTPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-23(20,21)15-9-7-14(8-10-15)17(13-5-3-2-4-6-13)16-11-12-22-18(16)19/h7-10,13H,2-6,11-12H2,1H3.
What are the key properties of 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one has a molecular weight of 334.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 70195456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).