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

C27H30O10S2 — CID 10579473

IUPACtrimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
SMILESC=C(C(CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30O10S2/c1-20(38(31,32)21-13-7-5-8-14-21)23(39(33,34)22-15-9-6-10-16-22)19-27(25(29)36-3,26(30)37-4)18-12-11-17-24(28)35-2/h5-11,13-17,23H,1,12,18-19H2,2-4H3/b17-11+
InChIKeyRWPISIZBQZWOKD-GZTJUZNOSA-N
MW578.66 g/mol
LogP3.05
Rot. Bonds13

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

trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate (PubChem CID 10579473) has the molecular formula C27H30O10S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
PubChem CID10579473
Molecular FormulaC27H30O10S2
Molecular Weight578.66 g/mol
Exact Mass578.13
IUPAC Nametrimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate
SMILESC=C(C(CC(CC/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30O10S2/c1-20(38(31,32)21-13-7-5-8-14-21)23(39(33,34)22-15-9-6-10-16-22)19-27(25(29)36-3,26(30)37-4)18-12-11-17-24(28)35-2/h5-11,13-17,23H,1,12,18-19H2,2-4H3/b17-11+
InChIKeyRWPISIZBQZWOKD-GZTJUZNOSA-N
XLogP3.05
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.05
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 (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
Methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
CID 159838538
Diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate
CID 10525149
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 87836603
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
Dimethyl 4,8-bis(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 101516110
methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 102175212
methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate
CID 102175214
Methyl (z)-2-acetyl-4-(4-methylphenylsulfonyl)-3-phenylbut-2-enoate
CID 129746100

Frequently Asked Questions

What is the IUPAC name of trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?
The IUPAC name of trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate (CID 10579473) is trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate.
What is the SMILES notation for trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?
The canonical SMILES for trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-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)S(=O)(=O)c1ccccc1.
What is the InChIKey of trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?
The InChIKey is RWPISIZBQZWOKD-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H30O10S2/c1-20(38(31,32)21-13-7-5-8-14-21)23(39(33,34)22-15-9-6-10-16-22)19-27(25(29)36-3,26(30)37-4)18-12-11-17-24(28)35-2/h5-11,13-17,23H,1,12,18-19H2,2-4H3/b17-11+.
What are the key properties of trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate?
trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate has a molecular weight of 578.66 g/mol, XLogP of 3.05, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1E)-7,8-bis(benzenesulfonyl)nona-1,8-diene-1,5,5-tricarboxylate is sourced from PubChem (CID 10579473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).