bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)

C14H14Cl2N2NiO6S2 — CID 101303842

IUPACbis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
SMILESCc1ccc(S(=O)(=O)[O-])c(Cl)c1N.Cc1ccc(S(=O)(=O)[O-])c(Cl)c1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-3-5(13(10,11)12)6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyJAHUXKKAJGPOQW-UHFFFAOYSA-L
MW500.01 g/mol
LogP2.27
Rot. Bonds2

About bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)

bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+) (PubChem CID 101303842) has the molecular formula C14H14Cl2N2NiO6S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+).

Molecular Properties

Compound Namebis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
PubChem CID101303842
Molecular FormulaC14H14Cl2N2NiO6S2
Molecular Weight500.01 g/mol
Exact Mass497.90
IUPAC Namebis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
SMILESCc1ccc(S(=O)(=O)[O-])c(Cl)c1N.Cc1ccc(S(=O)(=O)[O-])c(Cl)c1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-3-5(13(10,11)12)6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyJAHUXKKAJGPOQW-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

lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
CID 101303887
calcium bis(6-amino-2-chloro-3-methylbenzenesulfonate)
CID 101303901
calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)
CID 101303904
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303858
dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
calcium bis(2,3-dichlorobenzenesulfonate)
CID 141357351
sodium 2,3,4-triaminobenzenesulfonate
CID 175411941

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)?
The IUPAC name of bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+) (CID 101303842) is bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+).
What is the SMILES notation for bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)?
The canonical SMILES for bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+) is Cc1ccc(S(=O)(=O)[O-])c(Cl)c1N.Cc1ccc(S(=O)(=O)[O-])c(Cl)c1N.[Ni+2].
What is the InChIKey of bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)?
The InChIKey is JAHUXKKAJGPOQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-3-5(13(10,11)12)6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2.
What are the key properties of bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)?
bis(3-amino-2-chloro-4-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(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+) is sourced from PubChem (CID 101303842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).