dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate

C25H26O6S — CID 102187801

IUPACdimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C(/C=C/c2ccccc2)C(C)C1
InChIInChI=1S/C25H26O6S/c1-18-16-25(23(26)30-2,24(27)31-3)17-22(32(28,29)20-12-8-5-9-13-20)21(18)15-14-19-10-6-4-7-11-19/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeyPEBRUBVTGVQARP-CCEZHUSRSA-N
MW454.54 g/mol
LogP4.19
Rot. Bonds6

About dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate

dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 102187801) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate
PubChem CID102187801
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Namedimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C(/C=C/c2ccccc2)C(C)C1
InChIInChI=1S/C25H26O6S/c1-18-16-25(23(26)30-2,24(27)31-3)17-22(32(28,29)20-12-8-5-9-13-20)21(18)15-14-19-10-6-4-7-11-19/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeyPEBRUBVTGVQARP-CCEZHUSRSA-N
XLogP4.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 132523819
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
cis-dimethyl (2R,3S)-2-methyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 15348856
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 101420980
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate (CID 102187801) is dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C(/C=C/c2ccccc2)C(C)C1.
What is the InChIKey of dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is PEBRUBVTGVQARP-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H26O6S/c1-18-16-25(23(26)30-2,24(27)31-3)17-22(32(28,29)20-12-8-5-9-13-20)21(18)15-14-19-10-6-4-7-11-19/h4-15,18H,16-17H2,1-3H3/b15-14+.
What are the key properties of dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate?
dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 454.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102187801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).