diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H11F9O3S2 — CID 22339024

IUPACdiphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C4HF9O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-10H;(H,14,15,16)
InChIKeyVOUZEQWYRVLLGJ-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.88
Rot. Bonds5

About diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22339024) has the molecular formula C16H11F9O3S2 and a molecular weight of 486.38 g/mol. Its IUPAC name is diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namediphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22339024
Molecular FormulaC16H11F9O3S2
Molecular Weight486.38 g/mol
Exact Mass486.00
IUPAC Namediphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C4HF9O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-10H;(H,14,15,16)
InChIKeyVOUZEQWYRVLLGJ-UHFFFAOYSA-N
XLogP4.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.88
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 159205923
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
CID 22605122
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479

Frequently Asked Questions

What is the IUPAC name of diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22339024) is diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is VOUZEQWYRVLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C4HF9O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-10H;(H,14,15,16).
What are the key properties of diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 486.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22339024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).