[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C23H17F9O3S2 — CID 141110031

IUPAC[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(Cc1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F9O3S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(33,34)35-36(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyAZTAMXVLEBXSCN-UHFFFAOYSA-N
MW576.50 g/mol
LogP7.80
Rot. Bonds9

About [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141110031) has the molecular formula C23H17F9O3S2 and a molecular weight of 576.50 g/mol. Its IUPAC name is [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141110031
Molecular FormulaC23H17F9O3S2
Molecular Weight576.50 g/mol
Exact Mass576.05
IUPAC Name[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(Cc1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F9O3S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(33,34)35-36(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyAZTAMXVLEBXSCN-UHFFFAOYSA-N
XLogP7.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975045
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
[dimethyl(phenyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87263744
[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87557411
[N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87902046
[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87483023
[dimethyl(phenyl)silyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666297
(2,2-diphenylhydrazinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159558431
[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139975004
[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 87483628
1,1,2,2,3,3,4,4,4-nonafluorobutyl(triphenyl)-λ4-sulfane
CID 175593186

Frequently Asked Questions

What is the IUPAC name of [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141110031) is [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(Cc1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AZTAMXVLEBXSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F9O3S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(33,34)35-36(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2.
What are the key properties of [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 576.50 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).