6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid

C9H12ClN3O6S — CID 113296462

IUPAC6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H12ClN3O6S/c10-20(18,19)7-6-12(11-9(7)13(16)17)5-3-1-2-4-8(14)15/h6H,1-5H2,(H,14,15)
InChIKeyQEOQXSLTYKLJTL-UHFFFAOYSA-N
MW325.73 g/mol
LogP1.36
Rot. Bonds8

About 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid

6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid (PubChem CID 113296462) has the molecular formula C9H12ClN3O6S and a molecular weight of 325.73 g/mol. Its IUPAC name is 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
PubChem CID113296462
Molecular FormulaC9H12ClN3O6S
Molecular Weight325.73 g/mol
Exact Mass325.01
IUPAC Name6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H12ClN3O6S/c10-20(18,19)7-6-12(11-9(7)13(16)17)5-3-1-2-4-8(14)15/h6H,1-5H2,(H,14,15)
InChIKeyQEOQXSLTYKLJTL-UHFFFAOYSA-N
XLogP1.36
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid?
The IUPAC name of 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid (CID 113296462) is 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid?
The canonical SMILES for 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid is O=C(O)CCCCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid?
The InChIKey is QEOQXSLTYKLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O6S/c10-20(18,19)7-6-12(11-9(7)13(16)17)5-3-1-2-4-8(14)15/h6H,1-5H2,(H,14,15).
What are the key properties of 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid?
6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid has a molecular weight of 325.73 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid is sourced from PubChem (CID 113296462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).