tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride

C24H24Cl4O3S — CID 160807824

IUPACtris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride
SMILESCCc1cc([S+](c2cc(Cl)c(O)c(CC)c2)c2cc(Cl)c(O)c(CC)c2)cc(Cl)c1O.[Cl-]
InChIInChI=1S/C24H23Cl3O3S.ClH/c1-4-13-7-16(10-19(25)22(13)28)31(17-8-14(5-2)23(29)20(26)11-17)18-9-15(6-3)24(30)21(27)12-18;/h7-12H,4-6H2,1-3H3,(H2-,28,29,30);1H
InChIKeySDXSMBALBCCHTG-UHFFFAOYSA-N
MW534.33 g/mol
LogP4.55
Rot. Bonds6

About tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride

tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride (PubChem CID 160807824) has the molecular formula C24H24Cl4O3S and a molecular weight of 534.33 g/mol. Its IUPAC name is tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride.

Molecular Properties

Compound Nametris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride
PubChem CID160807824
Molecular FormulaC24H24Cl4O3S
Molecular Weight534.33 g/mol
Exact Mass532.02
IUPAC Nametris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride
SMILESCCc1cc([S+](c2cc(Cl)c(O)c(CC)c2)c2cc(Cl)c(O)c(CC)c2)cc(Cl)c1O.[Cl-]
InChIInChI=1S/C24H23Cl3O3S.ClH/c1-4-13-7-16(10-19(25)22(13)28)31(17-8-14(5-2)23(29)20(26)11-17)18-9-15(6-3)24(30)21(27)12-18;/h7-12H,4-6H2,1-3H3,(H2-,28,29,30);1H
InChIKeySDXSMBALBCCHTG-UHFFFAOYSA-N
XLogP4.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.33
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 2,2'-thiobis(6-tert-butyl-4-chloro-
CID 201451
2,2'-Sulfanediylbis(4-chloro-6-methylphenol)
CID 23461862
2,2'-Thiobis[6-chloro-4-ethylphenol]
CID 53470651
2,2'-Thiobis(6-chloro-p-cresol)
CID 56843991
2-Chloro-4-[chloro-bis(3-chloro-5-ethyl-4-hydroxyphenyl)-lambda4-sulfanyl]-6-ethylphenol
CID 134935860
2-Chloro-4-methylsulfanyl-6-(trifluoromethyl)phenol
CID 162551664
2-Chloro-4-(4-octadecylphenyl)sulfanylphenol
CID 19594398
2-Chloro-6-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)phenol
CID 20235327
4-Butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol
CID 22151274
4-(3-Chloro-4-hydroxyphenyl)sulfonyl-2-propan-2-ylphenol
CID 22257539
Dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium
CID 22988987
2-Tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol
CID 54138271

Frequently Asked Questions

What is the IUPAC name of tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride?
The IUPAC name of tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride (CID 160807824) is tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride.
What is the SMILES notation for tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride?
The canonical SMILES for tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride is CCc1cc([S+](c2cc(Cl)c(O)c(CC)c2)c2cc(Cl)c(O)c(CC)c2)cc(Cl)c1O.[Cl-].
What is the InChIKey of tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride?
The InChIKey is SDXSMBALBCCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3O3S.ClH/c1-4-13-7-16(10-19(25)22(13)28)31(17-8-14(5-2)23(29)20(26)11-17)18-9-15(6-3)24(30)21(27)12-18;/h7-12H,4-6H2,1-3H3,(H2-,28,29,30);1H.
What are the key properties of tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride?
tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride has a molecular weight of 534.33 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride is sourced from PubChem (CID 160807824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).