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

C12H9ClF2N2O3S — CID 126579322

IUPAC3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9ClF2N2O3S/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeyJZDVQKOFILAPMQ-UHFFFAOYSA-N
MW334.73 g/mol
LogP3.39
Rot. Bonds6

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

3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 126579322) has the molecular formula C12H9ClF2N2O3S and a molecular weight of 334.73 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID126579322
Molecular FormulaC12H9ClF2N2O3S
Molecular Weight334.73 g/mol
Exact Mass334.00
IUPAC Name3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9ClF2N2O3S/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeyJZDVQKOFILAPMQ-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.39
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 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (CID 126579322) is 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is O=C(Cl)c1cccc(SC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is JZDVQKOFILAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3S/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2.
What are the key properties of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 334.73 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 126579322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).