dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate

C26H28O6S — CID 139094588

IUPACdimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccc(C)cc2)=C1c1ccccc1
InChIInChI=1S/C26H28O6S/c1-17(2)21-15-26(24(27)31-4,25(28)32-5)16-22(23(21)19-9-7-6-8-10-19)33(29,30)20-13-11-18(3)12-14-20/h6-14,21H,1,15-16H2,2-5H3/t21-/m0/s1
InChIKeySMUFFILSPYKDOL-NRFANRHFSA-N
MW468.57 g/mol
LogP4.50
Rot. Bonds6

About dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate

dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 139094588) has the molecular formula C26H28O6S and a molecular weight of 468.57 g/mol. Its IUPAC name is dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID139094588
Molecular FormulaC26H28O6S
Molecular Weight468.57 g/mol
Exact Mass468.16
IUPAC Namedimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccc(C)cc2)=C1c1ccccc1
InChIInChI=1S/C26H28O6S/c1-17(2)21-15-26(24(27)31-4,25(28)32-5)16-22(23(21)19-9-7-6-8-10-19)33(29,30)20-13-11-18(3)12-14-20/h6-14,21H,1,15-16H2,2-5H3/t21-/m0/s1
InChIKeySMUFFILSPYKDOL-NRFANRHFSA-N
XLogP4.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Methyl 3-(4-methanesulfonylphenyl)propanoate
CID 70826340
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
CID 71604631
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Methyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylate
CID 22917299

Frequently Asked Questions

What is the IUPAC name of dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate (CID 139094588) is dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate is C=C(C)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccc(C)cc2)=C1c1ccccc1.
What is the InChIKey of dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is SMUFFILSPYKDOL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28O6S/c1-17(2)21-15-26(24(27)31-4,25(28)32-5)16-22(23(21)19-9-7-6-8-10-19)33(29,30)20-13-11-18(3)12-14-20/h6-14,21H,1,15-16H2,2-5H3/t21-/m0/s1.
What are the key properties of dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate?
dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 468.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 139094588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).