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

C20H20O7S — CID 11475192

IUPACdimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=CC(=O)CC2=C(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/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyINFACOKEHGJBOS-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.13
Rot. Bonds4

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

dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (PubChem CID 11475192) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
PubChem CID11475192
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Namedimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=CC(=O)CC2=C(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/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyINFACOKEHGJBOS-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11190815
Dimethyl 4,8-bis(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 101516110
trans-3-Acetyl-cis-3-methoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792083
methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate
CID 134831276
Dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 135016675
6,6'-Di-t-butylcarbonyloxy-2-phenylsulfonyl-4-methylenecyclooctanone
CID 139055778
dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 139094588
Dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate
CID 10939539
(3-Benzenesulfonyl-4-isobutyrylcyclopent-2-enyl)acetic acid, methyl ester
CID 537847
Dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
CID 15732241
Methyl 2-methyl-2-(4-methylsulfonylphenacyl)acetoacetate
CID 21862826
cis-methyl (1R,5S)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxo-5-(1-phenylsulfanyloct-1-enyl)cyclopentane-1-carboxylate
CID 53685073

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The IUPAC name of dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate (CID 11475192) is dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The canonical SMILES for dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CCC2=CC(=O)CC2=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
The InChIKey is INFACOKEHGJBOS-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/h3-7,10H,8-9,11-12H2,1-2H3.
What are the key properties of dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate?
dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.13, 4 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-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate is sourced from PubChem (CID 11475192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).