3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride

C13H23ClN2O2S — CID 60912114

IUPAC3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H23ClN2O2S/c1-4-5-6-7-8-9-10-16-12(3)13(11(2)15-16)19(14,17)18/h4-10H2,1-3H3
InChIKeyGPBFNXPDDCACBU-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.79
Rot. Bonds8

About 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride

3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride (PubChem CID 60912114) has the molecular formula C13H23ClN2O2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride
PubChem CID60912114
Molecular FormulaC13H23ClN2O2S
Molecular Weight306.86 g/mol
Exact Mass306.12
IUPAC Name3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H23ClN2O2S/c1-4-5-6-7-8-9-10-16-12(3)13(11(2)15-16)19(14,17)18/h4-10H2,1-3H3
InChIKeyGPBFNXPDDCACBU-UHFFFAOYSA-N
XLogP3.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride (CID 60912114) is 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride is CCCCCCCCn1nc(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride?
The InChIKey is GPBFNXPDDCACBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2S/c1-4-5-6-7-8-9-10-16-12(3)13(11(2)15-16)19(14,17)18/h4-10H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride has a molecular weight of 306.86 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 60912114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).