bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C28H19F15O2S — CID 87756624

IUPACbis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.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/C20H19S.C8HF15O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;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/h3-15H,1-2H3;(H,24,25)/q+1;/p-1
InChIKeyCYANNFZLFZCZRS-UHFFFAOYSA-M
MW704.50 g/mol
LogP8.51
Rot. Bonds9

About bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 87756624) has the molecular formula C28H19F15O2S and a molecular weight of 704.50 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID87756624
Molecular FormulaC28H19F15O2S
Molecular Weight704.50 g/mol
Exact Mass704.09
IUPAC Namebis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.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/C20H19S.C8HF15O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;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/h3-15H,1-2H3;(H,24,25)/q+1;/p-1
InChIKeyCYANNFZLFZCZRS-UHFFFAOYSA-M
XLogP8.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.50
LogP ≤ 58.51
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 bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 87756624) is bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.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 bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is CYANNFZLFZCZRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C8HF15O2/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;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/h3-15H,1-2H3;(H,24,25)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 704.50 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 87756624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).