(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

C28H23F5O4S2 — CID 23133119

IUPAC(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23OS.C6HF5O3S/c1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-17H,2-3,18H2,1H3;(H,12,13,14)/q+1;/p-1
InChIKeyIYWBJWPJARGYIE-UHFFFAOYSA-M
MW582.61 g/mol
LogP7.25
Rot. Bonds8

About (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 23133119) has the molecular formula C28H23F5O4S2 and a molecular weight of 582.61 g/mol. Its IUPAC name is (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID23133119
Molecular FormulaC28H23F5O4S2
Molecular Weight582.61 g/mol
Exact Mass582.10
IUPAC Name(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23OS.C6HF5O3S/c1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-17H,2-3,18H2,1H3;(H,12,13,14)/q+1;/p-1
InChIKeyIYWBJWPJARGYIE-UHFFFAOYSA-M
XLogP7.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
tris(2-butoxyphenyl)sulfanium
CID 87493432
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
[2-(2-ethoxyethoxy)phenyl]-diphenylsulfanium
CID 139829675
2,3,4,5,6-pentafluorobenzenesulfonate;tripentylsulfanium
CID 161350352
2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium
CID 22257430
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917
2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
CID 157372474
4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 23133119) is (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is CCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is IYWBJWPJARGYIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C6HF5O3S/c1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-17H,2-3,18H2,1H3;(H,12,13,14)/q+1;/p-1.
What are the key properties of (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 582.61 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 23133119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).