2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride

C12H8ClF3N2O3S — CID 126579362

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8ClF3N2O3S/c13-11(19)7-2-1-3-9(22-12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2
InChIKeyXYJSVDSIODXEDD-UHFFFAOYSA-N
MW352.72 g/mol
LogP3.69
Rot. Bonds5

About 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride (PubChem CID 126579362) has the molecular formula C12H8ClF3N2O3S and a molecular weight of 352.72 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride
PubChem CID126579362
Molecular FormulaC12H8ClF3N2O3S
Molecular Weight352.72 g/mol
Exact Mass351.99
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8ClF3N2O3S/c13-11(19)7-2-1-3-9(22-12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2
InChIKeyXYJSVDSIODXEDD-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride (CID 126579362) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride is O=C(Cl)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride?
The InChIKey is XYJSVDSIODXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3S/c13-11(19)7-2-1-3-9(22-12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride has a molecular weight of 352.72 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoyl chloride is sourced from PubChem (CID 126579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).