2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium

C28H25F3O6S2 — CID 22389901

IUPAC2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21O3S.C7H5F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyXDJIPVJMROYCCZ-UHFFFAOYSA-M
MW578.63 g/mol
LogP6.42
Rot. Bonds7

About 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium

2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium (PubChem CID 22389901) has the molecular formula C28H25F3O6S2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium
PubChem CID22389901
Molecular FormulaC28H25F3O6S2
Molecular Weight578.63 g/mol
Exact Mass578.10
IUPAC Name2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21O3S.C7H5F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyXDJIPVJMROYCCZ-UHFFFAOYSA-M
XLogP6.42
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium?
The IUPAC name of 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium (CID 22389901) is 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium?
The InChIKey is XDJIPVJMROYCCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O3S.C7H5F3O3S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium?
2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium has a molecular weight of 578.63 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)benzenesulfonate;tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 22389901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).