[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate

C29H25F3O5S2 — CID 87572839

IUPAC[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COC(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21O2S.C7H5F3O3S/c1-3-23-18(2)24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-18H,1H2,2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyNGDRKZCPQSXSIC-UHFFFAOYSA-M
MW574.64 g/mol
LogP7.28
Rot. Bonds8

About [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate

[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 87572839) has the molecular formula C29H25F3O5S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID87572839
Molecular FormulaC29H25F3O5S2
Molecular Weight574.64 g/mol
Exact Mass574.11
IUPAC Name[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COC(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21O2S.C7H5F3O3S/c1-3-23-18(2)24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-18H,1H2,2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyNGDRKZCPQSXSIC-UHFFFAOYSA-M
XLogP7.28
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate (CID 87572839) is [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate is C=COC(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is NGDRKZCPQSXSIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21O2S.C7H5F3O3S/c1-3-23-18(2)24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-18H,1H2,2H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
[4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 574.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethenoxyethoxy)phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87572839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).