2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride

C12H6Cl2F4N2O3S — CID 145266943

IUPAC2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
SMILESCn1nc(-c2cc(S(=O)(=O)Cl)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O3S/c1-20-10(12(16,17)18)4-8(21)11(19-20)5-2-9(24(14,22)23)6(13)3-7(5)15/h2-4H,1H3
InChIKeyKBMIWVIPOPHZBV-UHFFFAOYSA-N
MW405.16 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride (PubChem CID 145266943) has the molecular formula C12H6Cl2F4N2O3S and a molecular weight of 405.16 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
PubChem CID145266943
Molecular FormulaC12H6Cl2F4N2O3S
Molecular Weight405.16 g/mol
Exact Mass403.94
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
SMILESCn1nc(-c2cc(S(=O)(=O)Cl)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O3S/c1-20-10(12(16,17)18)4-8(21)11(19-20)5-2-9(24(14,22)23)6(13)3-7(5)15/h2-4H,1H3
InChIKeyKBMIWVIPOPHZBV-UHFFFAOYSA-N
XLogP3.19
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
2-chloro-N-(4-chlorophenyl)-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonamide
CID 145267136
2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
CID 145266802
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
CID 145267101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride (CID 145266943) is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride is Cn1nc(-c2cc(S(=O)(=O)Cl)c(Cl)cc2F)c(=O)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride?
The InChIKey is KBMIWVIPOPHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N2O3S/c1-20-10(12(16,17)18)4-8(21)11(19-20)5-2-9(24(14,22)23)6(13)3-7(5)15/h2-4H,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride?
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride has a molecular weight of 405.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride is sourced from PubChem (CID 145266943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).