(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C23H23F3O4S2 — CID 23133224

IUPAC(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23OS.CHF3O3S/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;2-1(3,4)8(5,6)7/h4-17H,2-3,18H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyTVHSJZKSDKQWKU-UHFFFAOYSA-M
MW484.56 g/mol
LogP6.01
Rot. Bonds7

About (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 23133224) has the molecular formula C23H23F3O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID23133224
Molecular FormulaC23H23F3O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23OS.CHF3O3S/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;2-1(3,4)8(5,6)7/h4-17H,2-3,18H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyTVHSJZKSDKQWKU-UHFFFAOYSA-M
XLogP6.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.01
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
tris(2-butoxyphenyl)sulfanium
CID 87493432
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 162622753
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
[2-(2-ethoxyethoxy)phenyl]-diphenylsulfanium
CID 139829675
phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172837881

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 23133224) is (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is CCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is TVHSJZKSDKQWKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.CHF3O3S/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;2-1(3,4)8(5,6)7/h4-17H,2-3,18H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 484.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23133224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).