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

C20H20O7S — CID 135016675

IUPACdimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C2CC(=O)C=C2C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H20O7S/c1-26-18(22)20(19(23)27-2)9-8-13-10-14(21)11-16(13)17(12-20)28(24,25)15-6-4-3-5-7-15/h3-8,11,17H,9-10,12H2,1-2H3
InChIKeyYUQUYYVBIOMGDG-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.78
Rot. Bonds4

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

dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (PubChem CID 135016675) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
PubChem CID135016675
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Namedimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C2CC(=O)C=C2C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H20O7S/c1-26-18(22)20(19(23)27-2)9-8-13-10-14(21)11-16(13)17(12-20)28(24,25)15-6-4-3-5-7-15/h3-8,11,17H,9-10,12H2,1-2H3
InChIKeyYUQUYYVBIOMGDG-UHFFFAOYSA-N
XLogP1.78
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.78
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

dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11190815
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 101455151
Dimethyl 4,8-bis(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 101516110
Methyl (z)-2-acetyl-4-(4-methylphenylsulfonyl)-3-phenylbut-3-enoate
CID 129745931
Dimethyl 1,1-dioxo-4-phenyltetrahydrothiophene-3,3-dicarboxylate
CID 129791788
trans-3-Acetyl-cis-3-methoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792083
trans-3-Acetyl-cis-3-ethoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792185
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
CID 135010534
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
CID 135010588
6,6'-Di-t-butylcarbonyloxy-2-phenylsulfonyl-4-methylenecyclooctanone
CID 139055778

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The IUPAC name of dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (CID 135016675) is dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C2CC(=O)C=C2C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The InChIKey is YUQUYYVBIOMGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7S/c1-26-18(22)20(19(23)27-2)9-8-13-10-14(21)11-16(13)17(12-20)28(24,25)15-6-4-3-5-7-15/h3-8,11,17H,9-10,12H2,1-2H3.
What are the key properties of dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is sourced from PubChem (CID 135016675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).