[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate

C28H18F7N5O4S — CID 138541269

About [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate (PubChem CID 138541269) has the molecular formula C28H18F7N5O4S and a molecular weight of 653.54 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate
• PubChem CID: 138541269
• Molecular Formula: C28H18F7N5O4S
• Molecular Weight: 653.54 g/mol
• Exact Mass: 653.10
• IUPAC Name: [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate
• SMILES: O=S(=O)(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)c1ccccc1
• InChI: InChI=1S/C28H18F7N5O4S/c29-20-9-12-23(24(30)14-20)26(16-40-17-37-38-39-40,44-45(41,42)22-4-2-1-3-5-22)27(31,32)25-13-8-19(15-36-25)18-6-10-21(11-7-18)43-28(33,34)35/h1-15,17H,16H2
• InChIKey: NRARGFBQWCZEAD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 109.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate?

The IUPAC name of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate (CID 138541269) is [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate?

The canonical SMILES for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate is O=S(=O)(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)c1ccccc1.

What is the InChIKey of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate?

The InChIKey is NRARGFBQWCZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F7N5O4S/c29-20-9-12-23(24(30)14-20)26(16-40-17-37-38-39-40,44-45(41,42)22-4-2-1-3-5-22)27(31,32)25-13-8-19(15-36-25)18-6-10-21(11-7-18)43-28(33,34)35/h1-15,17H,16H2.

What are the key properties of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate?

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate has a molecular weight of 653.54 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate is sourced from PubChem (CID 138541269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).