(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C28H19F17O4S2 — CID 22023932

IUPAC(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H19OS.C8HF17O3S/c1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-16H,2H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyLZUGGAIAYJFIPN-UHFFFAOYSA-M
MW806.56 g/mol
LogP9.68
Rot. Bonds12

About (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 22023932) has the molecular formula C28H19F17O4S2 and a molecular weight of 806.56 g/mol. Its IUPAC name is (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID22023932
Molecular FormulaC28H19F17O4S2
Molecular Weight806.56 g/mol
Exact Mass806.05
IUPAC Name(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H19OS.C8HF17O3S/c1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-16H,2H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyLZUGGAIAYJFIPN-UHFFFAOYSA-M
XLogP9.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.56
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 22023932) is (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is LZUGGAIAYJFIPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19OS.C8HF17O3S/c1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-16H,2H2,1H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 806.56 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 22023932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).