2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene

C17H22O3S — CID 132600199

IUPAC2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene
SMILESCc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCC3)cc1
InChIInChI=1S/C17H22O3S/c1-13-6-8-14(9-7-13)21(18,19)15-12-16(2,3)20-17(15)10-4-5-11-17/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyVVEJFGZOCGRBJK-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.77
Rot. Bonds2

About 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene

2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene (PubChem CID 132600199) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene
PubChem CID132600199
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene
SMILESCc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCC3)cc1
InChIInChI=1S/C17H22O3S/c1-13-6-8-14(9-7-13)21(18,19)15-12-16(2,3)20-17(15)10-4-5-11-17/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyVVEJFGZOCGRBJK-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-methyl-4-[(E)-2-prop-2-enoxybut-2-enyl]sulfonylbenzene
CID 13842659
1-[2-(3-Ethylpent-2-enoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842669
1-Methyl-4-[3-methyl-2-(4-methyl-3-propan-2-ylpent-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13842670
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
5,5,6-Trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 24785396
1-[2-(3-Fluoro-3-methylbutoxy)propan-2-ylsulfonyl]-4-methylbenzene
CID 68372281

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene?
The IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene (CID 132600199) is 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene?
The canonical SMILES for 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene is Cc1ccc(S(=O)(=O)C2=CC(C)(C)OC23CCCC3)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene?
The InChIKey is VVEJFGZOCGRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13-6-8-14(9-7-13)21(18,19)15-12-16(2,3)20-17(15)10-4-5-11-17/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene?
2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene has a molecular weight of 306.43 g/mol, XLogP of 3.77, 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[4.4]non-3-ene is sourced from PubChem (CID 132600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).