(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H23F9O3S2 — CID 159291945

IUPAC(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H23S.C4HF9O3S/c1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9,11-18H,2-3,10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyLAFUVHJPWKDSPE-UHFFFAOYSA-M
MW618.58 g/mol
LogP8.08
Rot. Bonds9

About (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159291945) has the molecular formula C26H23F9O3S2 and a molecular weight of 618.58 g/mol. Its IUPAC name is (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID159291945
Molecular FormulaC26H23F9O3S2
Molecular Weight618.58 g/mol
Exact Mass618.09
IUPAC Name(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H23S.C4HF9O3S/c1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9,11-18H,2-3,10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyLAFUVHJPWKDSPE-UHFFFAOYSA-M
XLogP8.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 58.08
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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Related Compounds

1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
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
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium
CID 158175205
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
CID 87429986
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159291945) is (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LAFUVHJPWKDSPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C4HF9O3S/c1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9,11-18H,2-3,10H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 618.58 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159291945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).