(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C21H16F6O4S2 — CID 86649659

IUPAC(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H14FS.C3H3F5O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-14H;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyJUCXMZXLKYWEGI-UHFFFAOYSA-M
MW510.48 g/mol
LogP4.97
Rot. Bonds5

About (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 86649659) has the molecular formula C21H16F6O4S2 and a molecular weight of 510.48 g/mol. Its IUPAC name is (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
PubChem CID86649659
Molecular FormulaC21H16F6O4S2
Molecular Weight510.48 g/mol
Exact Mass510.04
IUPAC Name(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H14FS.C3H3F5O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-14H;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyJUCXMZXLKYWEGI-UHFFFAOYSA-M
XLogP4.97
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The IUPAC name of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 86649659) is (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The InChIKey is JUCXMZXLKYWEGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C3H3F5O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-14H;1,9H,(H,10,11,12)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 510.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 86649659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).