phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate

C44H63F3O8S — CID 172837881

IUPACphenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
SMILESCCCCOc1cc(OCCCC)c([S+](c2ccccc2)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C42H63O6S.C2HF3O2/c1-7-13-24-43-34-30-37(45-26-15-9-3)41(38(31-34)46-27-16-10-4)49(36-22-20-19-21-23-36)42-39(47-28-17-11-5)32-35(44-25-14-8-2)33-40(42)48-29-18-12-6;3-2(4,5)1(6)7/h19-23,30-33H,7-18,24-29H2,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyWKBKEDBIDPLMPM-UHFFFAOYSA-M
MW809.04 g/mol
LogP11.15
Rot. Bonds27

About phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate

phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate (PubChem CID 172837881) has the molecular formula C44H63F3O8S and a molecular weight of 809.04 g/mol. Its IUPAC name is phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
PubChem CID172837881
Molecular FormulaC44H63F3O8S
Molecular Weight809.04 g/mol
Exact Mass808.42
IUPAC Namephenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
SMILESCCCCOc1cc(OCCCC)c([S+](c2ccccc2)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C42H63O6S.C2HF3O2/c1-7-13-24-43-34-30-37(45-26-15-9-3)41(38(31-34)46-27-16-10-4)49(36-22-20-19-21-23-36)42-39(47-28-17-11-5)32-35(44-25-14-8-2)33-40(42)48-29-18-12-6;3-2(4,5)1(6)7/h19-23,30-33H,7-18,24-29H2,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyWKBKEDBIDPLMPM-UHFFFAOYSA-M
XLogP11.15
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.04
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
tris(2,4,6-tributoxyphenyl)sulfanium
CID 157331235
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate
CID 160966232

Frequently Asked Questions

What is the IUPAC name of phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The IUPAC name of phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate (CID 172837881) is phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate is CCCCOc1cc(OCCCC)c([S+](c2ccccc2)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The InChIKey is WKBKEDBIDPLMPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H63O6S.C2HF3O2/c1-7-13-24-43-34-30-37(45-26-15-9-3)41(38(31-34)46-27-16-10-4)49(36-22-20-19-21-23-36)42-39(47-28-17-11-5)32-35(44-25-14-8-2)33-40(42)48-29-18-12-6;3-2(4,5)1(6)7/h19-23,30-33H,7-18,24-29H2,1-6H3;(H,6,7)/q+1;/p-1.
What are the key properties of phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate has a molecular weight of 809.04 g/mol, XLogP of 11.15, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172837881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).