(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate

C28H17F3N2O3S — CID 57396388

IUPAC(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESN#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C28H17F3N2O3S/c29-28(30,31)22-11-13-23(14-12-22)37(34,35)36-27-24-17-19(18-32)15-16-33(24)26(21-9-5-2-6-10-21)25(27)20-7-3-1-4-8-20/h1-17H
InChIKeyRUDGUXJLAUWPGP-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.93
Rot. Bonds5

About (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate

(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate (PubChem CID 57396388) has the molecular formula C28H17F3N2O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate
PubChem CID57396388
Molecular FormulaC28H17F3N2O3S
Molecular Weight518.52 g/mol
Exact Mass518.09
IUPAC Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESN#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C28H17F3N2O3S/c29-28(30,31)22-11-13-23(14-12-22)37(34,35)36-27-24-17-19(18-32)15-16-33(24)26(21-9-5-2-6-10-21)25(27)20-7-3-1-4-8-20/h1-17H
InChIKeyRUDGUXJLAUWPGP-UHFFFAOYSA-N
XLogP6.93
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate (CID 57396388) is (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate is N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is RUDGUXJLAUWPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N2O3S/c29-28(30,31)22-11-13-23(14-12-22)37(34,35)36-27-24-17-19(18-32)15-16-33(24)26(21-9-5-2-6-10-21)25(27)20-7-3-1-4-8-20/h1-17H.
What are the key properties of (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate?
(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 518.52 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57396388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).