[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate

C26H19F4N3O6P2S2 — CID 170237724

IUPAC[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(P)P)n(-c2ccc3ccccc3c2)n1)C(F)(F)F
InChIInChI=1S/C26H19F4N3O6P2S2/c27-25(28,29)42(34,35)38-21-11-5-3-9-19(21)23-31-24(20-10-4-6-12-22(20)39-43(36,37)26(30,40)41)33(32-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H,40-41H2
InChIKeyGPHRPERTLBJZSY-UHFFFAOYSA-N
MW671.53 g/mol
LogP6.02
Rot. Bonds8

About [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate

[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 170237724) has the molecular formula C26H19F4N3O6P2S2 and a molecular weight of 671.53 g/mol. Its IUPAC name is [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID170237724
Molecular FormulaC26H19F4N3O6P2S2
Molecular Weight671.53 g/mol
Exact Mass671.01
IUPAC Name[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(P)P)n(-c2ccc3ccccc3c2)n1)C(F)(F)F
InChIInChI=1S/C26H19F4N3O6P2S2/c27-25(28,29)42(34,35)38-21-11-5-3-9-19(21)23-31-24(20-10-4-6-12-22(20)39-43(36,37)26(30,40)41)33(32-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H,40-41H2
InChIKeyGPHRPERTLBJZSY-UHFFFAOYSA-N
XLogP6.02
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate (CID 170237724) is [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(P)P)n(-c2ccc3ccccc3c2)n1)C(F)(F)F.
What is the InChIKey of [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is GPHRPERTLBJZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O6P2S2/c27-25(28,29)42(34,35)38-21-11-5-3-9-19(21)23-31-24(20-10-4-6-12-22(20)39-43(36,37)26(30,40)41)33(32-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H,40-41H2.
What are the key properties of [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
[2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 671.53 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[fluoro-bis(phosphanyl)methyl]sulfonyloxyphenyl]-1-naphthalen-2-yl-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 170237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).