bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate

C28H22F6O3S2 — CID 22316204

IUPACbis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyBMPPKVURCQPTNL-UHFFFAOYSA-M
MW584.60 g/mol
LogP8.03
Rot. Bonds4

About bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate

bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 22316204) has the molecular formula C28H22F6O3S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID22316204
Molecular FormulaC28H22F6O3S2
Molecular Weight584.60 g/mol
Exact Mass584.09
IUPAC Namebis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyBMPPKVURCQPTNL-UHFFFAOYSA-M
XLogP8.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate (CID 22316204) is bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate is Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is BMPPKVURCQPTNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C8H4F6O3S/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate?
bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 584.60 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium;3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22316204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).