bis(2-methylpropane-1-sulfonate);nickel(2+)

C8H18NiO6S2 — CID 18692783

IUPACbis(2-methylpropane-1-sulfonate);nickel(2+)
SMILESCC(C)CS(=O)(=O)[O-].CC(C)CS(=O)(=O)[O-].[Ni+2]
InChIInChI=1S/2C4H10O3S.Ni/c2*1-4(2)3-8(5,6)7;/h2*4H,3H2,1-2H3,(H,5,6,7);/q;;+2/p-2
InChIKeyRYRBKDLBKOXYJX-UHFFFAOYSA-L
MW333.05 g/mol
LogP0.37
Rot. Bonds4

About bis(2-methylpropane-1-sulfonate);nickel(2+)

bis(2-methylpropane-1-sulfonate);nickel(2+) (PubChem CID 18692783) has the molecular formula C8H18NiO6S2 and a molecular weight of 333.05 g/mol. Its IUPAC name is bis(2-methylpropane-1-sulfonate);nickel(2+).

Molecular Properties

Compound Namebis(2-methylpropane-1-sulfonate);nickel(2+)
PubChem CID18692783
Molecular FormulaC8H18NiO6S2
Molecular Weight333.05 g/mol
Exact Mass331.99
IUPAC Namebis(2-methylpropane-1-sulfonate);nickel(2+)
SMILESCC(C)CS(=O)(=O)[O-].CC(C)CS(=O)(=O)[O-].[Ni+2]
InChIInChI=1S/2C4H10O3S.Ni/c2*1-4(2)3-8(5,6)7;/h2*4H,3H2,1-2H3,(H,5,6,7);/q;;+2/p-2
InChIKeyRYRBKDLBKOXYJX-UHFFFAOYSA-L
XLogP0.37
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(2-methylpropane-1-sulfonate);nickel(2+)?
The IUPAC name of bis(2-methylpropane-1-sulfonate);nickel(2+) (CID 18692783) is bis(2-methylpropane-1-sulfonate);nickel(2+).
What is the SMILES notation for bis(2-methylpropane-1-sulfonate);nickel(2+)?
The canonical SMILES for bis(2-methylpropane-1-sulfonate);nickel(2+) is CC(C)CS(=O)(=O)[O-].CC(C)CS(=O)(=O)[O-].[Ni+2].
What is the InChIKey of bis(2-methylpropane-1-sulfonate);nickel(2+)?
The InChIKey is RYRBKDLBKOXYJX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H10O3S.Ni/c2*1-4(2)3-8(5,6)7;/h2*4H,3H2,1-2H3,(H,5,6,7);/q;;+2/p-2.
What are the key properties of bis(2-methylpropane-1-sulfonate);nickel(2+)?
bis(2-methylpropane-1-sulfonate);nickel(2+) has a molecular weight of 333.05 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropane-1-sulfonate);nickel(2+) is sourced from PubChem (CID 18692783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).