trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate

C20H22O8S — CID 10387506

IUPACtrimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate
SMILESC=C=C(CC(CC(=C)C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O8S/c1-6-15(29(24,25)16-10-8-7-9-11-16)13-20(18(22)27-4,19(23)28-5)12-14(2)17(21)26-3/h7-11H,1-2,12-13H2,3-5H3
InChIKeyVRJKPEUHVTUOBS-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.97
Rot. Bonds9

About trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate

trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate (PubChem CID 10387506) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate
PubChem CID10387506
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Nametrimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate
SMILESC=C=C(CC(CC(=C)C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O8S/c1-6-15(29(24,25)16-10-8-7-9-11-16)13-20(18(22)27-4,19(23)28-5)12-14(2)17(21)26-3/h7-11H,1-2,12-13H2,3-5H3
InChIKeyVRJKPEUHVTUOBS-UHFFFAOYSA-N
XLogP1.97
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
CID 15437502
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931
Tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate
CID 135064990
Dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
CID 15732241
Sodium trimethyl 6,7-bis(benzenesulfonyl)octa-1,7-diene-1,3,3-tricarboxylate
CID 9985772
Trimethyl 6,7-bis(benzenesulfonyl)octa-1,7-diene-1,3,3-tricarboxylate
CID 9985773
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
CID 10002207
sodium trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
CID 10579472
trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
CID 10579473
trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate
CID 10646579
Dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate
CID 11163987
Dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11164466

Frequently Asked Questions

What is the IUPAC name of trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate?
The IUPAC name of trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate (CID 10387506) is trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate.
What is the SMILES notation for trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate?
The canonical SMILES for trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate is C=C=C(CC(CC(=C)C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate?
The InChIKey is VRJKPEUHVTUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S/c1-6-15(29(24,25)16-10-8-7-9-11-16)13-20(18(22)27-4,19(23)28-5)12-14(2)17(21)26-3/h7-11H,1-2,12-13H2,3-5H3.
What are the key properties of trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate?
trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate is sourced from PubChem (CID 10387506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).