diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane

C29H21F18S+ — CID 87878512

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21S.C8F18/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4-15H,1-3H3;/q+1;
InChIKeyVEYXMMIHRQSVKC-UHFFFAOYSA-N
MW743.52 g/mol
LogP11.63
Rot. Bonds8

About diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane

diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane (PubChem CID 87878512) has the molecular formula C29H21F18S+ and a molecular weight of 743.52 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
PubChem CID87878512
Molecular FormulaC29H21F18S+
Molecular Weight743.52 g/mol
Exact Mass743.11
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21S.C8F18/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4-15H,1-3H3;/q+1;
InChIKeyVEYXMMIHRQSVKC-UHFFFAOYSA-N
XLogP11.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.52
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2-tritylsulfanylbenzene
CID 408597
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
4-Biphenylyl phenyl sulfide
CID 4387159
Dimesityl(trifluoromethyl)sulfonium Trifluoromethanesulfonate
CID 135397170
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
Diphenyl(2,4,6-trimethylphenyl)sulfanium
CID 17834769
4-Difluoromethylsulfanyl-4'-propyl-biphenyl
CID 19436207
p-(Trifluoromethyl)phenyl p-tolyl sulfide
CID 10707001
1,3,5-Trimethyl-2-(phenylsulfanyl)benzene
CID 12386992
1,1'-Sulfanediylbis(4-(trifluoromethyl)benzene)
CID 12776871
(Z)-9-allylidene-2-(trifluoromethyl)-9H-thioxanthene
CID 71577550
Mesityl sulfide
CID 220250

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane (CID 87878512) is diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane?
The InChIKey is VEYXMMIHRQSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21S.C8F18/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4-15H,1-3H3;/q+1;.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane?
diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane has a molecular weight of 743.52 g/mol, XLogP of 11.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane is sourced from PubChem (CID 87878512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).