[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate

C24H17F3N2O5S2 — CID 122448612

IUPAC[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)F)nc(OS(=O)(=O)c3ccccc3F)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17F3N2O5S2/c1-35(30,31)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)24(29-23(28-21)22(26)27)34-36(32,33)19-10-6-5-9-18(19)25/h2-14,22H,1H3
InChIKeyHLWSAWXJVMKSCX-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.06
Rot. Bonds7

About [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate

[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate (PubChem CID 122448612) has the molecular formula C24H17F3N2O5S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate
PubChem CID122448612
Molecular FormulaC24H17F3N2O5S2
Molecular Weight534.54 g/mol
Exact Mass534.05
IUPAC Name[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)F)nc(OS(=O)(=O)c3ccccc3F)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17F3N2O5S2/c1-35(30,31)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)24(29-23(28-21)22(26)27)34-36(32,33)19-10-6-5-9-18(19)25/h2-14,22H,1H3
InChIKeyHLWSAWXJVMKSCX-UHFFFAOYSA-N
XLogP5.06
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate?
The IUPAC name of [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate (CID 122448612) is [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate.
What is the SMILES notation for [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate?
The canonical SMILES for [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate is CS(=O)(=O)c1ccc(-c2nc(C(F)F)nc(OS(=O)(=O)c3ccccc3F)c2-c2ccccc2)cc1.
What is the InChIKey of [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate?
The InChIKey is HLWSAWXJVMKSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O5S2/c1-35(30,31)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)24(29-23(28-21)22(26)27)34-36(32,33)19-10-6-5-9-18(19)25/h2-14,22H,1H3.
What are the key properties of [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate?
[2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate has a molecular weight of 534.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-6-(4-methylsulfonylphenyl)-5-phenylpyrimidin-4-yl] 2-fluorobenzenesulfonate is sourced from PubChem (CID 122448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).