2,4,6-tris(trifluoromethyl)benzenesulfonate

C9H2F9O3S- — CID 22057315

IUPAC2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3F9O3S/c10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h1-2H,(H,19,20,21)/p-1
InChIKeyJDUZZCHHGXEMNX-UHFFFAOYSA-M
MW361.16 g/mol
LogP3.65
Rot. Bonds1

About 2,4,6-tris(trifluoromethyl)benzenesulfonate

2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 22057315) has the molecular formula C9H2F9O3S- and a molecular weight of 361.16 g/mol. Its IUPAC name is 2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID22057315
Molecular FormulaC9H2F9O3S-
Molecular Weight361.16 g/mol
Exact Mass360.96
IUPAC Name2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3F9O3S/c10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h1-2H,(H,19,20,21)/p-1
InChIKeyJDUZZCHHGXEMNX-UHFFFAOYSA-M
XLogP3.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 22057315) is 2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2,4,6-tris(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is JDUZZCHHGXEMNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H3F9O3S/c10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h1-2H,(H,19,20,21)/p-1.
What are the key properties of 2,4,6-tris(trifluoromethyl)benzenesulfonate?
2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 361.16 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).