3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium

C29H24F6O3S2 — CID 22316195

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21S.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h4-15H,1-3H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyGFDLQCPGKHENIY-UHFFFAOYSA-M
MW598.63 g/mol
LogP8.34
Rot. Bonds4

About 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium

3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium (PubChem CID 22316195) has the molecular formula C29H24F6O3S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
PubChem CID22316195
Molecular FormulaC29H24F6O3S2
Molecular Weight598.63 g/mol
Exact Mass598.11
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21S.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h4-15H,1-3H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyGFDLQCPGKHENIY-UHFFFAOYSA-M
XLogP8.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 58.34
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 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium (CID 22316195) is 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is GFDLQCPGKHENIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h4-15H,1-3H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium?
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 598.63 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 22316195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).