methanol;4-methylbenzenesulfonic acid;nickel

C8H12NiO4S — CID 162157785

IUPACmethanol;4-methylbenzenesulfonic acid;nickel
SMILESCO.Cc1ccc(S(=O)(=O)O)cc1.[Ni]
InChIInChI=1S/C7H8O3S.CH4O.Ni/c1-6-2-4-7(5-3-6)11(8,9)10;1-2;/h2-5H,1H3,(H,8,9,10);2H,1H3;
InChIKeyCCJWXIGEVXMNFV-UHFFFAOYSA-N
MW262.94 g/mol
LogP0.85
Rot. Bonds1

About methanol;4-methylbenzenesulfonic acid;nickel

methanol;4-methylbenzenesulfonic acid;nickel (PubChem CID 162157785) has the molecular formula C8H12NiO4S and a molecular weight of 262.94 g/mol. Its IUPAC name is methanol;4-methylbenzenesulfonic acid;nickel.

Molecular Properties

Compound Namemethanol;4-methylbenzenesulfonic acid;nickel
PubChem CID162157785
Molecular FormulaC8H12NiO4S
Molecular Weight262.94 g/mol
Exact Mass261.98
IUPAC Namemethanol;4-methylbenzenesulfonic acid;nickel
SMILESCO.Cc1ccc(S(=O)(=O)O)cc1.[Ni]
InChIInChI=1S/C7H8O3S.CH4O.Ni/c1-6-2-4-7(5-3-6)11(8,9)10;1-2;/h2-5H,1H3,(H,8,9,10);2H,1H3;
InChIKeyCCJWXIGEVXMNFV-UHFFFAOYSA-N
XLogP0.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.94
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of methanol;4-methylbenzenesulfonic acid;nickel?
The IUPAC name of methanol;4-methylbenzenesulfonic acid;nickel (CID 162157785) is methanol;4-methylbenzenesulfonic acid;nickel.
What is the SMILES notation for methanol;4-methylbenzenesulfonic acid;nickel?
The canonical SMILES for methanol;4-methylbenzenesulfonic acid;nickel is CO.Cc1ccc(S(=O)(=O)O)cc1.[Ni].
What is the InChIKey of methanol;4-methylbenzenesulfonic acid;nickel?
The InChIKey is CCJWXIGEVXMNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.CH4O.Ni/c1-6-2-4-7(5-3-6)11(8,9)10;1-2;/h2-5H,1H3,(H,8,9,10);2H,1H3;.
What are the key properties of methanol;4-methylbenzenesulfonic acid;nickel?
methanol;4-methylbenzenesulfonic acid;nickel has a molecular weight of 262.94 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methylbenzenesulfonic acid;nickel is sourced from PubChem (CID 162157785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).