4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one

C13H10Cl3NO4S — CID 54683003

IUPAC4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one
SMILESCc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C13H10Cl3NO4S/c1-6-3-10(18)12(13(19)17(6)2)22(20,21)11-5-8(15)7(14)4-9(11)16/h3-5,18H,1-2H3
InChIKeyAYYUXASLUNALPU-UHFFFAOYSA-N
MW382.65 g/mol
LogP3.19
Rot. Bonds2

About 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one

4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one (PubChem CID 54683003) has the molecular formula C13H10Cl3NO4S and a molecular weight of 382.65 g/mol. Its IUPAC name is 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one
PubChem CID54683003
Molecular FormulaC13H10Cl3NO4S
Molecular Weight382.65 g/mol
Exact Mass380.94
IUPAC Name4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one
SMILESCc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C13H10Cl3NO4S/c1-6-3-10(18)12(13(19)17(6)2)22(20,21)11-5-8(15)7(14)4-9(11)16/h3-5,18H,1-2H3
InChIKeyAYYUXASLUNALPU-UHFFFAOYSA-N
XLogP3.19
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one?
The IUPAC name of 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one (CID 54683003) is 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one?
The canonical SMILES for 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one is Cc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)n1C.
What is the InChIKey of 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one?
The InChIKey is AYYUXASLUNALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO4S/c1-6-3-10(18)12(13(19)17(6)2)22(20,21)11-5-8(15)7(14)4-9(11)16/h3-5,18H,1-2H3.
What are the key properties of 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one?
4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one has a molecular weight of 382.65 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one is sourced from PubChem (CID 54683003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).