4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol

C20H24Cl2O4S — CID 22151274

IUPAC4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol
SMILESCCCCc1cc(Cl)c(O)c(S(=O)(=O)c2cc(CCCC)cc(Cl)c2O)c1
InChIInChI=1S/C20H24Cl2O4S/c1-3-5-7-13-9-15(21)19(23)17(11-13)27(25,26)18-12-14(8-6-4-2)10-16(22)20(18)24/h9-12,23-24H,3-8H2,1-2H3
InChIKeyJDSIBILJJITUNX-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.92
Rot. Bonds8

About 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol

4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol (PubChem CID 22151274) has the molecular formula C20H24Cl2O4S and a molecular weight of 431.38 g/mol. Its IUPAC name is 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol.

Molecular Properties

Compound Name4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol
PubChem CID22151274
Molecular FormulaC20H24Cl2O4S
Molecular Weight431.38 g/mol
Exact Mass430.08
IUPAC Name4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol
SMILESCCCCc1cc(Cl)c(O)c(S(=O)(=O)c2cc(CCCC)cc(Cl)c2O)c1
InChIInChI=1S/C20H24Cl2O4S/c1-3-5-7-13-9-15(21)19(23)17(11-13)27(25,26)18-12-14(8-6-4-2)10-16(22)20(18)24/h9-12,23-24H,3-8H2,1-2H3
InChIKeyJDSIBILJJITUNX-UHFFFAOYSA-N
XLogP5.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol?
The IUPAC name of 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol (CID 22151274) is 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol.
What is the SMILES notation for 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol?
The canonical SMILES for 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol is CCCCc1cc(Cl)c(O)c(S(=O)(=O)c2cc(CCCC)cc(Cl)c2O)c1.
What is the InChIKey of 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol?
The InChIKey is JDSIBILJJITUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O4S/c1-3-5-7-13-9-15(21)19(23)17(11-13)27(25,26)18-12-14(8-6-4-2)10-16(22)20(18)24/h9-12,23-24H,3-8H2,1-2H3.
What are the key properties of 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol?
4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol has a molecular weight of 431.38 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol is sourced from PubChem (CID 22151274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).