(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine

C27H27N3O6S3 — CID 12599640

IUPAC(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\2)cc1
InChIInChI=1S/C27H27N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-21H,1-3H3/b18-16-,19-17-,21-20-
InChIKeySHOXGURQIZZMCK-GGMXKNSESA-N
MW585.73 g/mol
LogP4.41
Rot. Bonds6

About (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine

(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine (PubChem CID 12599640) has the molecular formula C27H27N3O6S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine.

Molecular Properties

Compound Name(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
PubChem CID12599640
Molecular FormulaC27H27N3O6S3
Molecular Weight585.73 g/mol
Exact Mass585.11
IUPAC Name(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\2)cc1
InChIInChI=1S/C27H27N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-21H,1-3H3/b18-16-,19-17-,21-20-
InChIKeySHOXGURQIZZMCK-GGMXKNSESA-N
XLogP4.41
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 173313269

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine?
The IUPAC name of (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine (CID 12599640) is (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine.
What is the SMILES notation for (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine?
The canonical SMILES for (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine is Cc1ccc(S(=O)(=O)N2/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\N(S(=O)(=O)c3ccc(C)cc3)/C=C\2)cc1.
What is the InChIKey of (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine?
The InChIKey is SHOXGURQIZZMCK-GGMXKNSESA-N. The full InChI is InChI=1S/C27H27N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-21H,1-3H3/b18-16-,19-17-,21-20-.
What are the key properties of (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine?
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine has a molecular weight of 585.73 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine is sourced from PubChem (CID 12599640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).