tris(2,4,6-triethoxyphenyl)sulfanium acetate

C38H54O11S — CID 161016297

IUPACtris(2,4,6-triethoxyphenyl)sulfanium acetate
SMILESCC(=O)[O-].CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1
InChIInChI=1S/C36H51O9S.C2H4O2/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-2(3)4/h19-24H,10-18H2,1-9H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOUVUVZSHEXNHFG-UHFFFAOYSA-M
MW718.91 g/mol
LogP7.13
Rot. Bonds21

About tris(2,4,6-triethoxyphenyl)sulfanium acetate

tris(2,4,6-triethoxyphenyl)sulfanium acetate (PubChem CID 161016297) has the molecular formula C38H54O11S and a molecular weight of 718.91 g/mol. Its IUPAC name is tris(2,4,6-triethoxyphenyl)sulfanium acetate.

Molecular Properties

Compound Nametris(2,4,6-triethoxyphenyl)sulfanium acetate
PubChem CID161016297
Molecular FormulaC38H54O11S
Molecular Weight718.91 g/mol
Exact Mass718.34
IUPAC Nametris(2,4,6-triethoxyphenyl)sulfanium acetate
SMILESCC(=O)[O-].CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1
InChIInChI=1S/C36H51O9S.C2H4O2/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-2(3)4/h19-24H,10-18H2,1-9H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOUVUVZSHEXNHFG-UHFFFAOYSA-M
XLogP7.13
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,4,6-triethoxyphenyl)sulfanium acetate?
The IUPAC name of tris(2,4,6-triethoxyphenyl)sulfanium acetate (CID 161016297) is tris(2,4,6-triethoxyphenyl)sulfanium acetate.
What is the SMILES notation for tris(2,4,6-triethoxyphenyl)sulfanium acetate?
The canonical SMILES for tris(2,4,6-triethoxyphenyl)sulfanium acetate is CC(=O)[O-].CCOc1cc(OCC)c([S+](c2c(OCC)cc(OCC)cc2OCC)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1.
What is the InChIKey of tris(2,4,6-triethoxyphenyl)sulfanium acetate?
The InChIKey is OUVUVZSHEXNHFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51O9S.C2H4O2/c1-10-37-25-19-28(40-13-4)34(29(20-25)41-14-5)46(35-30(42-15-6)21-26(38-11-2)22-31(35)43-16-7)36-32(44-17-8)23-27(39-12-3)24-33(36)45-18-9;1-2(3)4/h19-24H,10-18H2,1-9H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of tris(2,4,6-triethoxyphenyl)sulfanium acetate?
tris(2,4,6-triethoxyphenyl)sulfanium acetate has a molecular weight of 718.91 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,6-triethoxyphenyl)sulfanium acetate is sourced from PubChem (CID 161016297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).