1-octylpyrazole-4-sulfonyl chloride

C11H19ClN2O2S — CID 60912236

IUPAC1-octylpyrazole-4-sulfonyl chloride
SMILESCCCCCCCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C11H19ClN2O2S/c1-2-3-4-5-6-7-8-14-10-11(9-13-14)17(12,15)16/h9-10H,2-8H2,1H3
InChIKeyNEXIYNJHKGZOQZ-UHFFFAOYSA-N
MW278.80 g/mol
LogP3.17
Rot. Bonds8

About 1-octylpyrazole-4-sulfonyl chloride

1-octylpyrazole-4-sulfonyl chloride (PubChem CID 60912236) has the molecular formula C11H19ClN2O2S and a molecular weight of 278.80 g/mol. Its IUPAC name is 1-octylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-octylpyrazole-4-sulfonyl chloride
PubChem CID60912236
Molecular FormulaC11H19ClN2O2S
Molecular Weight278.80 g/mol
Exact Mass278.09
IUPAC Name1-octylpyrazole-4-sulfonyl chloride
SMILESCCCCCCCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C11H19ClN2O2S/c1-2-3-4-5-6-7-8-14-10-11(9-13-14)17(12,15)16/h9-10H,2-8H2,1H3
InChIKeyNEXIYNJHKGZOQZ-UHFFFAOYSA-N
XLogP3.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decylpyrazole-4-sulfonamide
CID 81340467
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
CID 60912373
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175

Frequently Asked Questions

What is the IUPAC name of 1-octylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-octylpyrazole-4-sulfonyl chloride (CID 60912236) is 1-octylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-octylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-octylpyrazole-4-sulfonyl chloride is CCCCCCCCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-octylpyrazole-4-sulfonyl chloride?
The InChIKey is NEXIYNJHKGZOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S/c1-2-3-4-5-6-7-8-14-10-11(9-13-14)17(12,15)16/h9-10H,2-8H2,1H3.
What are the key properties of 1-octylpyrazole-4-sulfonyl chloride?
1-octylpyrazole-4-sulfonyl chloride has a molecular weight of 278.80 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 60912236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).