3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride

C12H9ClF2N2O2S — CID 155217944

IUPAC3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)F)c1COc1ccn(S)n1
InChIInChI=1S/C12H9ClF2N2O2S/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-19-10-4-5-17(20)16-10/h1-5,12,20H,6H2
InChIKeyLZBWHMPDZCWJFX-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.47
Rot. Bonds5

About 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride

3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 155217944) has the molecular formula C12H9ClF2N2O2S and a molecular weight of 318.73 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID155217944
Molecular FormulaC12H9ClF2N2O2S
Molecular Weight318.73 g/mol
Exact Mass318.00
IUPAC Name3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)F)c1COc1ccn(S)n1
InChIInChI=1S/C12H9ClF2N2O2S/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-19-10-4-5-17(20)16-10/h1-5,12,20H,6H2
InChIKeyLZBWHMPDZCWJFX-UHFFFAOYSA-N
XLogP3.47
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride (CID 155217944) is 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride is O=C(Cl)c1cccc(C(F)F)c1COc1ccn(S)n1.
What is the InChIKey of 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is LZBWHMPDZCWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2S/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-19-10-4-5-17(20)16-10/h1-5,12,20H,6H2.
What are the key properties of 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 318.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 155217944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).