bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate

C32H39F3O2S — CID 172836354

IUPACbis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H39S.C2HF3O2/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2;3-2(4,5)1(6)7/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyWEVRWOJTJWIIDX-UHFFFAOYSA-M
MW544.72 g/mol
LogP8.33
Rot. Bonds13

About bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate

bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (PubChem CID 172836354) has the molecular formula C32H39F3O2S and a molecular weight of 544.72 g/mol. Its IUPAC name is bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
PubChem CID172836354
Molecular FormulaC32H39F3O2S
Molecular Weight544.72 g/mol
Exact Mass544.26
IUPAC Namebis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
SMILESCCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H39S.C2HF3O2/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2;3-2(4,5)1(6)7/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyWEVRWOJTJWIIDX-UHFFFAOYSA-M
XLogP8.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)
CID 162036061
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
heptanoate;triphenylsulfanium
CID 87067214
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
carbonic acid;pentylbenzene
CID 157127683
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
hexylbenzene;hydrogen peroxide
CID 90001206
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate (CID 172836354) is bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is CCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
The InChIKey is WEVRWOJTJWIIDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C2HF3O2/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2;3-2(4,5)1(6)7/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate?
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate has a molecular weight of 544.72 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172836354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).