trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate

C26H28O10S2 — CID 11758059

IUPACtrimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate
SMILESC=C(C(CC(C/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28O10S2/c1-19(37(30,31)20-12-7-5-8-13-20)22(38(32,33)21-14-9-6-10-15-21)18-26(24(28)35-3,25(29)36-4)17-11-16-23(27)34-2/h5-16,22H,1,17-18H2,2-4H3/b16-11+
InChIKeySQUZMIBHVOPHPM-LFIBNONCSA-N
MW564.63 g/mol
LogP2.66
Rot. Bonds12

About trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate

trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate (PubChem CID 11758059) has the molecular formula C26H28O10S2 and a molecular weight of 564.63 g/mol. Its IUPAC name is trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate
PubChem CID11758059
Molecular FormulaC26H28O10S2
Molecular Weight564.63 g/mol
Exact Mass564.11
IUPAC Nametrimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate
SMILESC=C(C(CC(C/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28O10S2/c1-19(37(30,31)20-12-7-5-8-13-20)22(38(32,33)21-14-9-6-10-15-21)18-26(24(28)35-3,25(29)36-4)17-11-16-23(27)34-2/h5-16,22H,1,17-18H2,2-4H3/b16-11+
InChIKeySQUZMIBHVOPHPM-LFIBNONCSA-N
XLogP2.66
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
CID 132551860
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
CID 22629070
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043

Frequently Asked Questions

What is the IUPAC name of trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate?
The IUPAC name of trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate (CID 11758059) is trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate.
What is the SMILES notation for trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate?
The canonical SMILES for trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate is C=C(C(CC(C/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate?
The InChIKey is SQUZMIBHVOPHPM-LFIBNONCSA-N. The full InChI is InChI=1S/C26H28O10S2/c1-19(37(30,31)20-12-7-5-8-13-20)22(38(32,33)21-14-9-6-10-15-21)18-26(24(28)35-3,25(29)36-4)17-11-16-23(27)34-2/h5-16,22H,1,17-18H2,2-4H3/b16-11+.
What are the key properties of trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate?
trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate has a molecular weight of 564.63 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1E)-6,7-bis(benzenesulfonyl)octa-1,7-diene-1,4,4-tricarboxylate is sourced from PubChem (CID 11758059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).