bis(3-methylbutane-1-sulfonate);nickel(2+)

C10H22NiO6S2 — CID 18692785

IUPACbis(3-methylbutane-1-sulfonate);nickel(2+)
SMILESCC(C)CCS(=O)(=O)[O-].CC(C)CCS(=O)(=O)[O-].[Ni+2]
InChIInChI=1S/2C5H12O3S.Ni/c2*1-5(2)3-4-9(6,7)8;/h2*5H,3-4H2,1-2H3,(H,6,7,8);/q;;+2/p-2
InChIKeyCRXKVOKUKOSZJB-UHFFFAOYSA-L
MW361.11 g/mol
LogP1.15
Rot. Bonds6

About bis(3-methylbutane-1-sulfonate);nickel(2+)

bis(3-methylbutane-1-sulfonate);nickel(2+) (PubChem CID 18692785) has the molecular formula C10H22NiO6S2 and a molecular weight of 361.11 g/mol. Its IUPAC name is bis(3-methylbutane-1-sulfonate);nickel(2+).

Molecular Properties

Compound Namebis(3-methylbutane-1-sulfonate);nickel(2+)
PubChem CID18692785
Molecular FormulaC10H22NiO6S2
Molecular Weight361.11 g/mol
Exact Mass360.02
IUPAC Namebis(3-methylbutane-1-sulfonate);nickel(2+)
SMILESCC(C)CCS(=O)(=O)[O-].CC(C)CCS(=O)(=O)[O-].[Ni+2]
InChIInChI=1S/2C5H12O3S.Ni/c2*1-5(2)3-4-9(6,7)8;/h2*5H,3-4H2,1-2H3,(H,6,7,8);/q;;+2/p-2
InChIKeyCRXKVOKUKOSZJB-UHFFFAOYSA-L
XLogP1.15
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.15
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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Related Compounds

lithium 3-methylbutane-1-sulfonate
CID 122481809
lithium 7-methyloctane-1-sulfonate
CID 122481716
sodium 9-methyldecane-1-sulfonate
CID 122480845
3-methylpentane-1-sulfonate
CID 22945238
3-methyl-1-methylsulfonylbutane
CID 20712453
3-methylbutane-1-sulfonyl bromide
CID 87774159
dilithium;ethane-1,2-disulfonate
CID 87246309
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
tetrakis(3-methylbutyl)-λ4-sulfane
CID 87113718
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
ethane-1,2-disulfonate;silver
CID 87079782
strontium ethane-1,2-disulfonate
CID 87366284

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutane-1-sulfonate);nickel(2+)?
The IUPAC name of bis(3-methylbutane-1-sulfonate);nickel(2+) (CID 18692785) is bis(3-methylbutane-1-sulfonate);nickel(2+).
What is the SMILES notation for bis(3-methylbutane-1-sulfonate);nickel(2+)?
The canonical SMILES for bis(3-methylbutane-1-sulfonate);nickel(2+) is CC(C)CCS(=O)(=O)[O-].CC(C)CCS(=O)(=O)[O-].[Ni+2].
What is the InChIKey of bis(3-methylbutane-1-sulfonate);nickel(2+)?
The InChIKey is CRXKVOKUKOSZJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H12O3S.Ni/c2*1-5(2)3-4-9(6,7)8;/h2*5H,3-4H2,1-2H3,(H,6,7,8);/q;;+2/p-2.
What are the key properties of bis(3-methylbutane-1-sulfonate);nickel(2+)?
bis(3-methylbutane-1-sulfonate);nickel(2+) has a molecular weight of 361.11 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutane-1-sulfonate);nickel(2+) is sourced from PubChem (CID 18692785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).