nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid

C8H13NNiO3S — CID 88609925

IUPACnickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C=CC=CC1.[Ni]
InChIInChI=1S/C8H13NO3S.Ni/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5H,4,6-8H2,(H,10,11,12);
InChIKeyHKKMGUNOCHMWCN-UHFFFAOYSA-N
MW261.96 g/mol
LogP0.65
Rot. Bonds4

About nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid

nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 88609925) has the molecular formula C8H13NNiO3S and a molecular weight of 261.96 g/mol. Its IUPAC name is nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Namenickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID88609925
Molecular FormulaC8H13NNiO3S
Molecular Weight261.96 g/mol
Exact Mass261.00
IUPAC Namenickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C=CC=CC1.[Ni]
InChIInChI=1S/C8H13NO3S.Ni/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5H,4,6-8H2,(H,10,11,12);
InChIKeyHKKMGUNOCHMWCN-UHFFFAOYSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.96
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid (CID 88609925) is nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCN1C=CC=CC1.[Ni].
What is the InChIKey of nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is HKKMGUNOCHMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S.Ni/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5H,4,6-8H2,(H,10,11,12);.
What are the key properties of nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 261.96 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;3-(2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 88609925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).