bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)

C14H14Cl2N2NiO6S2 — CID 101303855

IUPACbis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1cc(S(=O)(=O)[O-])c(Cl)cc1N.Cc1cc(S(=O)(=O)[O-])c(Cl)cc1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-7(13(10,11)12)5(8)3-6(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyARJOSSMZKBAMGO-UHFFFAOYSA-L
MW500.01 g/mol
LogP2.27
Rot. Bonds2

About bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)

bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+) (PubChem CID 101303855) has the molecular formula C14H14Cl2N2NiO6S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+).

Molecular Properties

Compound Namebis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
PubChem CID101303855
Molecular FormulaC14H14Cl2N2NiO6S2
Molecular Weight500.01 g/mol
Exact Mass497.90
IUPAC Namebis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1cc(S(=O)(=O)[O-])c(Cl)cc1N.Cc1cc(S(=O)(=O)[O-])c(Cl)cc1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-7(13(10,11)12)5(8)3-6(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyARJOSSMZKBAMGO-UHFFFAOYSA-L
XLogP2.27
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.01
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303858
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
CID 101303842
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
4-(4-amino-2-chloro-5-methylphenyl)-5-chloro-2-methylaniline
CID 19845090
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
CID 101303942
sodium 2,5-dichloro-4-hydrazinylbenzenesulfonate
CID 23662559
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)?
The IUPAC name of bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+) (CID 101303855) is bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+).
What is the SMILES notation for bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)?
The canonical SMILES for bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+) is Cc1cc(S(=O)(=O)[O-])c(Cl)cc1N.Cc1cc(S(=O)(=O)[O-])c(Cl)cc1N.[Ni+2].
What is the InChIKey of bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)?
The InChIKey is ARJOSSMZKBAMGO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-7(13(10,11)12)5(8)3-6(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2.
What are the key properties of bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)?
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+) has a molecular weight of 500.01 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+) is sourced from PubChem (CID 101303855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).