5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole

C32H22F2N2O2S — CID 141209515

IUPAC5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyTZLNPMOPBRKNQE-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.99
Rot. Bonds6

About 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole

5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole (PubChem CID 141209515) has the molecular formula C32H22F2N2O2S and a molecular weight of 536.60 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
PubChem CID141209515
Molecular FormulaC32H22F2N2O2S
Molecular Weight536.60 g/mol
Exact Mass536.14
IUPAC Name5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyTZLNPMOPBRKNQE-UHFFFAOYSA-N
XLogP6.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole (CID 141209515) is 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole.
What is the SMILES notation for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The canonical SMILES for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole is O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The InChIKey is TZLNPMOPBRKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H.
What are the key properties of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole has a molecular weight of 536.60 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole is sourced from PubChem (CID 141209515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).