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

C29H21F15O2S — CID 23018915

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=C([O-])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.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1
InChIKeyOJCBMTOWBABZKG-UHFFFAOYSA-M
MW718.52 g/mol
LogP8.82
Rot. Bonds9

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

diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 23018915) has the molecular formula C29H21F15O2S and a molecular weight of 718.52 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID23018915
Molecular FormulaC29H21F15O2S
Molecular Weight718.52 g/mol
Exact Mass718.10
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=C([O-])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.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1
InChIKeyOJCBMTOWBABZKG-UHFFFAOYSA-M
XLogP8.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.52
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 23018915) is diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=C([O-])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;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is OJCBMTOWBABZKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 718.52 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 23018915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).