2,4,6-tris(4-cyanophenyl)benzenesulfonate

C27H14N3O3S- — CID 176583575

IUPAC2,4,6-tris(4-cyanophenyl)benzenesulfonate
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C27H15N3O3S/c28-15-18-1-7-21(8-2-18)24-13-25(22-9-3-19(16-29)4-10-22)27(34(31,32)33)26(14-24)23-11-5-20(17-30)6-12-23/h1-14H,(H,31,32,33)/p-1
InChIKeyWOYGOUNAPABLHD-UHFFFAOYSA-M
MW460.49 g/mol
LogP5.21
Rot. Bonds4

About 2,4,6-tris(4-cyanophenyl)benzenesulfonate

2,4,6-tris(4-cyanophenyl)benzenesulfonate (PubChem CID 176583575) has the molecular formula C27H14N3O3S- and a molecular weight of 460.49 g/mol. Its IUPAC name is 2,4,6-tris(4-cyanophenyl)benzenesulfonate.

Molecular Properties

Compound Name2,4,6-tris(4-cyanophenyl)benzenesulfonate
PubChem CID176583575
Molecular FormulaC27H14N3O3S-
Molecular Weight460.49 g/mol
Exact Mass460.08
IUPAC Name2,4,6-tris(4-cyanophenyl)benzenesulfonate
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C27H15N3O3S/c28-15-18-1-7-21(8-2-18)24-13-25(22-9-3-19(16-29)4-10-22)27(34(31,32)33)26(14-24)23-11-5-20(17-30)6-12-23/h1-14H,(H,31,32,33)/p-1
InChIKeyWOYGOUNAPABLHD-UHFFFAOYSA-M
XLogP5.21
TPSA128.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
azulene-6-carbonitrile
CID 91533837
[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate
CID 23508510
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
4-amino-3,5-bis(4-cyanophenyl)benzonitrile
CID 163197792
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
CID 10249248
[4-(4-cyanophenyl)phenyl]sulfamic acid
CID 101234678
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-cyanophenyl)benzenesulfonate?
The IUPAC name of 2,4,6-tris(4-cyanophenyl)benzenesulfonate (CID 176583575) is 2,4,6-tris(4-cyanophenyl)benzenesulfonate.
What is the SMILES notation for 2,4,6-tris(4-cyanophenyl)benzenesulfonate?
The canonical SMILES for 2,4,6-tris(4-cyanophenyl)benzenesulfonate is N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 2,4,6-tris(4-cyanophenyl)benzenesulfonate?
The InChIKey is WOYGOUNAPABLHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H15N3O3S/c28-15-18-1-7-21(8-2-18)24-13-25(22-9-3-19(16-29)4-10-22)27(34(31,32)33)26(14-24)23-11-5-20(17-30)6-12-23/h1-14H,(H,31,32,33)/p-1.
What are the key properties of 2,4,6-tris(4-cyanophenyl)benzenesulfonate?
2,4,6-tris(4-cyanophenyl)benzenesulfonate has a molecular weight of 460.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-cyanophenyl)benzenesulfonate is sourced from PubChem (CID 176583575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).