dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate

C26H24O7S — CID 11190815

IUPACdimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=C(c3ccccc3)C(=O)CC2=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H24O7S/c1-32-24(28)26(25(29)33-2)14-13-19-20(15-21(27)23(19)17-9-5-3-6-10-17)22(16-26)34(30,31)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyJJHVBDAJPWAJRD-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.66
Rot. Bonds5

About dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate

dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (PubChem CID 11190815) has the molecular formula C26H24O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
PubChem CID11190815
Molecular FormulaC26H24O7S
Molecular Weight480.54 g/mol
Exact Mass480.12
IUPAC Namedimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=C(c3ccccc3)C(=O)CC2=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H24O7S/c1-32-24(28)26(25(29)33-2)14-13-19-20(15-21(27)23(19)17-9-5-3-6-10-17)22(16-26)34(30,31)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyJJHVBDAJPWAJRD-UHFFFAOYSA-N
XLogP3.66
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
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
Dimethyl 2-[1-[2-(4-fluorophenyl)sulfonylphenyl]ethyl]propanedioate
CID 69979338
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
Dimethyl 2-[2-[2-(4-fluorophenyl)sulfonylphenyl]ethyl]propanedioate
CID 69979341
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-benzoylbutanoate
CID 10620316
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The IUPAC name of dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (CID 11190815) is dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The canonical SMILES for dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CCC2=C(c3ccccc3)C(=O)CC2=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The InChIKey is JJHVBDAJPWAJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7S/c1-32-24(28)26(25(29)33-2)14-13-19-20(15-21(27)23(19)17-9-5-3-6-10-17)22(16-26)34(30,31)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3.
What are the key properties of dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate has a molecular weight of 480.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is sourced from PubChem (CID 11190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).