2-methylbenzenesulfonic acid;nickel

C7H8NiO3S — CID 174250296

IUPAC2-methylbenzenesulfonic acid;nickel
SMILESCc1ccccc1S(=O)(=O)O.[Ni]
InChIInChI=1S/C7H8O3S.Ni/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
InChIKeyPHSZACGGGKQWMH-UHFFFAOYSA-N
MW230.90 g/mol
LogP1.24
Rot. Bonds1

About 2-methylbenzenesulfonic acid;nickel

2-methylbenzenesulfonic acid;nickel (PubChem CID 174250296) has the molecular formula C7H8NiO3S and a molecular weight of 230.90 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;nickel.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;nickel
PubChem CID174250296
Molecular FormulaC7H8NiO3S
Molecular Weight230.90 g/mol
Exact Mass229.95
IUPAC Name2-methylbenzenesulfonic acid;nickel
SMILESCc1ccccc1S(=O)(=O)O.[Ni]
InChIInChI=1S/C7H8O3S.Ni/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
InChIKeyPHSZACGGGKQWMH-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.90
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzenesulfonic acid
CID 6925
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;nickel?
The IUPAC name of 2-methylbenzenesulfonic acid;nickel (CID 174250296) is 2-methylbenzenesulfonic acid;nickel.
What is the SMILES notation for 2-methylbenzenesulfonic acid;nickel?
The canonical SMILES for 2-methylbenzenesulfonic acid;nickel is Cc1ccccc1S(=O)(=O)O.[Ni].
What is the InChIKey of 2-methylbenzenesulfonic acid;nickel?
The InChIKey is PHSZACGGGKQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.Ni/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);.
What are the key properties of 2-methylbenzenesulfonic acid;nickel?
2-methylbenzenesulfonic acid;nickel has a molecular weight of 230.90 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;nickel is sourced from PubChem (CID 174250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).