4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium

C25H27F3O6S2 — CID 159415805

IUPAC4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C21H21O3S.C4H7F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;5-4(6,7)2-1-3-11(8,9)10/h4-15H,1-3H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyLPDKQCPZADRKOY-UHFFFAOYSA-M
MW544.61 g/mol
LogP5.68
Rot. Bonds9

About 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium

4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium (PubChem CID 159415805) has the molecular formula C25H27F3O6S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
PubChem CID159415805
Molecular FormulaC25H27F3O6S2
Molecular Weight544.61 g/mol
Exact Mass544.12
IUPAC Name4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C21H21O3S.C4H7F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;5-4(6,7)2-1-3-11(8,9)10/h4-15H,1-3H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyLPDKQCPZADRKOY-UHFFFAOYSA-M
XLogP5.68
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
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
diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
CID 158571803
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium?
The IUPAC name of 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium (CID 159415805) is 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium?
The InChIKey is LPDKQCPZADRKOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O3S.C4H7F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;5-4(6,7)2-1-3-11(8,9)10/h4-15H,1-3H3;1-3H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium?
4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium has a molecular weight of 544.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 159415805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).