1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium

C40H52F9O3PS — CID 158175205

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium
SMILESCCCCCCc1ccc([PH+](c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H51P.C4HF9O3S/c1-4-7-10-13-16-31-19-25-34(26-20-31)37(35-27-21-32(22-28-35)17-14-11-8-5-2)36-29-23-33(24-30-36)18-15-12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h19-30H,4-18H2,1-3H3;(H,14,15,16)
InChIKeyFXXODCALXVTRLK-UHFFFAOYSA-N
MW814.88 g/mol
LogP11.50
Rot. Bonds21

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium (PubChem CID 158175205) has the molecular formula C40H52F9O3PS and a molecular weight of 814.88 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium
PubChem CID158175205
Molecular FormulaC40H52F9O3PS
Molecular Weight814.88 g/mol
Exact Mass814.32
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium
SMILESCCCCCCc1ccc([PH+](c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H51P.C4HF9O3S/c1-4-7-10-13-16-31-19-25-34(26-20-31)37(35-27-21-32(22-28-35)17-14-11-8-5-2)36-29-23-33(24-30-36)18-15-12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h19-30H,4-18H2,1-3H3;(H,14,15,16)
InChIKeyFXXODCALXVTRLK-UHFFFAOYSA-N
XLogP11.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium (CID 158175205) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium is CCCCCCc1ccc([PH+](c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium?
The InChIKey is FXXODCALXVTRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51P.C4HF9O3S/c1-4-7-10-13-16-31-19-25-34(26-20-31)37(35-27-21-32(22-28-35)17-14-11-8-5-2)36-29-23-33(24-30-36)18-15-12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h19-30H,4-18H2,1-3H3;(H,14,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium has a molecular weight of 814.88 g/mol, XLogP of 11.50, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium is sourced from PubChem (CID 158175205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).