2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene

C18H24O3S — CID 154711754

IUPAC2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene
SMILESCc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCCC3)cc1
InChIInChI=1S/C18H24O3S/c1-14-7-9-15(10-8-14)22(19,20)16-13-17(2,3)21-18(16)11-5-4-6-12-18/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyGVXCSYYXBSXJEM-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.16
Rot. Bonds2

About 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene

2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene (PubChem CID 154711754) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene
PubChem CID154711754
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene
SMILESCc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCCC3)cc1
InChIInChI=1S/C18H24O3S/c1-14-7-9-15(10-8-14)22(19,20)16-13-17(2,3)21-18(16)11-5-4-6-12-18/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyGVXCSYYXBSXJEM-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
CID 13146840
1-Methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13249890
1-[2-(2-Cyclohexylideneethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13249891
1-[2-Cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249892
1-[2-Cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249893
1-[2-(3-Ethylpent-2-enoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842669
1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
1-[3-Ethyl-2-(3-methylbut-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842676
1-[3-Ethyl-2-(3-ethylpent-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842677
1-(2-Cyclohexylidene-2-prop-2-enoxyethyl)sulfonyl-4-methylbenzene
CID 13842679

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene?
The IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene (CID 154711754) is 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene?
The canonical SMILES for 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene is Cc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCCC3)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene?
The InChIKey is GVXCSYYXBSXJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-14-7-9-15(10-8-14)22(19,20)16-13-17(2,3)21-18(16)11-5-4-6-12-18/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene?
2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene has a molecular weight of 320.45 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene is sourced from PubChem (CID 154711754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).