(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate

C19H14F4O3S2 — CID 87583026

IUPAC(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESFc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H14FS.CHF3O3S/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyVAQWVUQMPSHYLK-UHFFFAOYSA-M
MW430.44 g/mol
LogP4.97
Rot. Bonds3

About (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate

(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 87583026) has the molecular formula C19H14F4O3S2 and a molecular weight of 430.44 g/mol. Its IUPAC name is (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID87583026
Molecular FormulaC19H14F4O3S2
Molecular Weight430.44 g/mol
Exact Mass430.03
IUPAC Name(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESFc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H14FS.CHF3O3S/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyVAQWVUQMPSHYLK-UHFFFAOYSA-M
XLogP4.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 21225895
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
tris(2-fluorophenyl)sulfanium
CID 58332382
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
2-fluorobenzenesulfonate;triphenylsulfanium
CID 22481386
diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
CID 159573066

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 87583026) is (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate is Fc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is VAQWVUQMPSHYLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.CHF3O3S/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 430.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87583026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).