3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium

C35H36F6O3S2 — CID 22316201

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium
SMILESCC(C)c1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33S.C8H4F6O3S/c1-19(2)22-7-13-25(14-8-22)28(26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-21H,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyNDDQGRGRIJMZIR-UHFFFAOYSA-M
MW682.79 g/mol
LogP10.78
Rot. Bonds7

About 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium

3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium (PubChem CID 22316201) has the molecular formula C35H36F6O3S2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium
PubChem CID22316201
Molecular FormulaC35H36F6O3S2
Molecular Weight682.79 g/mol
Exact Mass682.20
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium
SMILESCC(C)c1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33S.C8H4F6O3S/c1-19(2)22-7-13-25(14-8-22)28(26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-21H,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyNDDQGRGRIJMZIR-UHFFFAOYSA-M
XLogP10.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 510.78
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;tris(4-propan-2-ylphenyl)sulfanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium (CID 22316201) is 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium is CC(C)c1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1.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;tris(4-propan-2-ylphenyl)sulfanium?
The InChIKey is NDDQGRGRIJMZIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33S.C8H4F6O3S/c1-19(2)22-7-13-25(14-8-22)28(26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-21H,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium?
3,5-bis(trifluoromethyl)benzenesulfonate;tris(4-propan-2-ylphenyl)sulfanium has a molecular weight of 682.79 g/mol, XLogP of 10.78, 7 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;tris(4-propan-2-ylphenyl)sulfanium is sourced from PubChem (CID 22316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).