trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate

C21H24O8S — CID 10646579

IUPACtrimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate
SMILESC=C=C(CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O8S/c1-5-16(30(25,26)17-11-7-6-8-12-17)15-21(19(23)28-3,20(24)29-4)14-10-9-13-18(22)27-2/h6-9,11-13H,1,10,14-15H2,2-4H3/b13-9+
InChIKeyWGBFWIQVHRUSLP-UKTHLTGXSA-N
MW436.48 g/mol
LogP2.36
Rot. Bonds10

About trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate

trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate (PubChem CID 10646579) has the molecular formula C21H24O8S and a molecular weight of 436.48 g/mol. Its IUPAC name is trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate
PubChem CID10646579
Molecular FormulaC21H24O8S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Nametrimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate
SMILESC=C=C(CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O8S/c1-5-16(30(25,26)17-11-7-6-8-12-17)15-21(19(23)28-3,20(24)29-4)14-10-9-13-18(22)27-2/h6-9,11-13H,1,10,14-15H2,2-4H3/b13-9+
InChIKeyWGBFWIQVHRUSLP-UKTHLTGXSA-N
XLogP2.36
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate?
The IUPAC name of trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate (CID 10646579) is trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate.
What is the SMILES notation for trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate?
The canonical SMILES for trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate is C=C=C(CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate?
The InChIKey is WGBFWIQVHRUSLP-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H24O8S/c1-5-16(30(25,26)17-11-7-6-8-12-17)15-21(19(23)28-3,20(24)29-4)14-10-9-13-18(22)27-2/h6-9,11-13H,1,10,14-15H2,2-4H3/b13-9+.
What are the key properties of trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate?
trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate has a molecular weight of 436.48 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1E)-7-(benzenesulfonyl)nona-1,7,8-triene-1,5,5-tricarboxylate is sourced from PubChem (CID 10646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).