[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate

C32H20F6O5S3 — CID 158534042

IUPAC[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
SMILESO=C(c1ccc(O)cc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H19F3O2S2.CHF3O3S/c32-22-4-12-26(13-5-22)38(27-14-6-23(33)7-15-27)28-16-10-25(11-17-28)37-30-18-3-21(19-29(30)34)31(36)20-1-8-24(35)9-2-20;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)
InChIKeyHNSMLALZMWTZQD-UHFFFAOYSA-N
MW694.70 g/mol
LogP8.34
Rot. Bonds7

About [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate

[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 158534042) has the molecular formula C32H20F6O5S3 and a molecular weight of 694.70 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
PubChem CID158534042
Molecular FormulaC32H20F6O5S3
Molecular Weight694.70 g/mol
Exact Mass694.04
IUPAC Name[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
SMILESO=C(c1ccc(O)cc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H19F3O2S2.CHF3O3S/c32-22-4-12-26(13-5-22)38(27-14-6-23(33)7-15-27)28-16-10-25(11-17-28)37-30-18-3-21(19-29(30)34)31(36)20-1-8-24(35)9-2-20;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)
InChIKeyHNSMLALZMWTZQD-UHFFFAOYSA-N
XLogP8.34
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate (CID 158534042) is [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate is O=C(c1ccc(O)cc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(F)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is HNSMLALZMWTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3O2S2.CHF3O3S/c32-22-4-12-26(13-5-22)38(27-14-6-23(33)7-15-27)28-16-10-25(11-17-28)37-30-18-3-21(19-29(30)34)31(36)20-1-8-24(35)9-2-20;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7).
What are the key properties of [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 694.70 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158534042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).