4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one

C12H8Cl3NO4S — CID 54679810

IUPAC4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one
SMILESCc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl3NO4S/c1-5-2-9(17)11(12(18)16-5)21(19,20)10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyRHTOZRTWQBIAGF-UHFFFAOYSA-N
MW368.63 g/mol
LogP3.18
Rot. Bonds2

About 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one

4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one (PubChem CID 54679810) has the molecular formula C12H8Cl3NO4S and a molecular weight of 368.63 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one
PubChem CID54679810
Molecular FormulaC12H8Cl3NO4S
Molecular Weight368.63 g/mol
Exact Mass366.92
IUPAC Name4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one
SMILESCc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl3NO4S/c1-5-2-9(17)11(12(18)16-5)21(19,20)10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyRHTOZRTWQBIAGF-UHFFFAOYSA-N
XLogP3.18
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfonylpyridin-2-one
CID 54683003
3-(4-chlorophenyl)sulfinyl-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 54708468
4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one
CID 54710595
4-Hydroxy-1,6-dimethyl-3-(2,4,5-trichlorophenyl)sulfanylpyridin-2-one
CID 54712813
3-(4-chlorophenyl)sulfonyl-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 54712815

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one (CID 54679810) is 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one is Cc1cc(O)c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one?
The InChIKey is RHTOZRTWQBIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO4S/c1-5-2-9(17)11(12(18)16-5)21(19,20)10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18).
What are the key properties of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one?
4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one has a molecular weight of 368.63 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 54679810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).