tris(4-chlorophenyl)sulfanium acetate

C20H15Cl3O2S — CID 162329110

IUPACtris(4-chlorophenyl)sulfanium acetate
SMILESCC(=O)[O-].Clc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12Cl3S.C2H4O2/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2(3)4/h1-12H;1H3,(H,3,4)/q+1;/p-1
InChIKeyNYLGNJFXRXJWPS-UHFFFAOYSA-M
MW425.76 g/mol
LogP5.50
Rot. Bonds3

About tris(4-chlorophenyl)sulfanium acetate

tris(4-chlorophenyl)sulfanium acetate (PubChem CID 162329110) has the molecular formula C20H15Cl3O2S and a molecular weight of 425.76 g/mol. Its IUPAC name is tris(4-chlorophenyl)sulfanium acetate.

Molecular Properties

Compound Nametris(4-chlorophenyl)sulfanium acetate
PubChem CID162329110
Molecular FormulaC20H15Cl3O2S
Molecular Weight425.76 g/mol
Exact Mass423.99
IUPAC Nametris(4-chlorophenyl)sulfanium acetate
SMILESCC(=O)[O-].Clc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12Cl3S.C2H4O2/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2(3)4/h1-12H;1H3,(H,3,4)/q+1;/p-1
InChIKeyNYLGNJFXRXJWPS-UHFFFAOYSA-M
XLogP5.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
CID 158106620
(4-chlorophenyl)-(4-methylphenyl)-(4-methylsulfonylphenyl)sulfanium
CID 58963853
2-(4-chlorophenyl)acetate
CID 5460378
hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
CID 158302778
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
(indium(3+)) diacetate
CID 173450278
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
CID 174373472
CID 174373472
(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
CID 164747513
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079

Frequently Asked Questions

What is the IUPAC name of tris(4-chlorophenyl)sulfanium acetate?
The IUPAC name of tris(4-chlorophenyl)sulfanium acetate (CID 162329110) is tris(4-chlorophenyl)sulfanium acetate.
What is the SMILES notation for tris(4-chlorophenyl)sulfanium acetate?
The canonical SMILES for tris(4-chlorophenyl)sulfanium acetate is CC(=O)[O-].Clc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tris(4-chlorophenyl)sulfanium acetate?
The InChIKey is NYLGNJFXRXJWPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12Cl3S.C2H4O2/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2(3)4/h1-12H;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of tris(4-chlorophenyl)sulfanium acetate?
tris(4-chlorophenyl)sulfanium acetate has a molecular weight of 425.76 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-chlorophenyl)sulfanium acetate is sourced from PubChem (CID 162329110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).