1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

C9H13ClF2N2O3S — CID 122170391

IUPAC1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CC(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF2N2O3S/c1-2-3-17-6-7-8(18(10,15)16)4-14(13-7)5-9(11)12/h4,9H,2-3,5-6H2,1H3
InChIKeyCMMOGEXGPLFEMX-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.00
Rot. Bonds7

About 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 122170391) has the molecular formula C9H13ClF2N2O3S and a molecular weight of 302.73 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID122170391
Molecular FormulaC9H13ClF2N2O3S
Molecular Weight302.73 g/mol
Exact Mass302.03
IUPAC Name1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CC(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF2N2O3S/c1-2-3-17-6-7-8(18(10,15)16)4-14(13-7)5-9(11)12/h4,9H,2-3,5-6H2,1H3
InChIKeyCMMOGEXGPLFEMX-UHFFFAOYSA-N
XLogP2.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (CID 122170391) is 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is CCCOCc1nn(CC(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is CMMOGEXGPLFEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N2O3S/c1-2-3-17-6-7-8(18(10,15)16)4-14(13-7)5-9(11)12/h4,9H,2-3,5-6H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 302.73 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).