naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H17F9O3S2 — CID 22044371

IUPACnaphthalen-1-yl(diphenyl)sulfanium;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([S+](c2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17S.C4HF9O3S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyWRGHRNZCBUCQBU-UHFFFAOYSA-M
MW612.54 g/mol
LogP7.89
Rot. Bonds6

About naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22044371) has the molecular formula C26H17F9O3S2 and a molecular weight of 612.54 g/mol. Its IUPAC name is naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22044371
Molecular FormulaC26H17F9O3S2
Molecular Weight612.54 g/mol
Exact Mass612.05
IUPAC Namenaphthalen-1-yl(diphenyl)sulfanium;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([S+](c2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17S.C4HF9O3S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyWRGHRNZCBUCQBU-UHFFFAOYSA-M
XLogP7.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 57.89
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'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22044371) is naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for naphthalen-1-yl(diphenyl)sulfanium;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([S+](c2ccccc2)c2cccc3ccccc23)cc1.
What is the InChIKey of naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WRGHRNZCBUCQBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17S.C4HF9O3S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1.
What are the key properties of naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 612.54 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22044371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).