diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate

C34H37F3O6S3 — CID 161401643

IUPACdiphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3O3S2.C15H24O3S/c20-19(21,22)27(23,24)25-15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h1-14H;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyVUHSDCARXBWYHF-UHFFFAOYSA-M
MW694.86 g/mol
LogP8.97
Rot. Bonds9

About diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate

diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 161401643) has the molecular formula C34H37F3O6S3 and a molecular weight of 694.86 g/mol. Its IUPAC name is diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID161401643
Molecular FormulaC34H37F3O6S3
Molecular Weight694.86 g/mol
Exact Mass694.17
IUPAC Namediphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3O3S2.C15H24O3S/c20-19(21,22)27(23,24)25-15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h1-14H;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyVUHSDCARXBWYHF-UHFFFAOYSA-M
XLogP8.97
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 58.97
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135015512
CID 135015512
CID 135065172
CID 135065172
CID 19006644
CID 19006644
CID 22057150
CID 22057150
CID 22057196
CID 22057196
CID 22057214
CID 22057214
CID 22057316
CID 22057316
CID 22057494
CID 22057494
CID 22389825
CID 22389825
CID 22389865
CID 22389865
CID 22389901
CID 22389901
CID 22389903
CID 22389903

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 161401643) is diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is VUHSDCARXBWYHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14F3O3S2.C15H24O3S/c20-19(21,22)27(23,24)25-15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h1-14H;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1.
What are the key properties of diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 694.86 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 161401643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).