bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)

C14H14Cl2N2NiO6S2 — CID 101303858

IUPACbis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1cc(S(=O)(=O)[O-])cc(Cl)c1N.Cc1cc(S(=O)(=O)[O-])cc(Cl)c1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-5(13(10,11)12)3-6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyUENULNFCHZKSRI-UHFFFAOYSA-L
MW500.01 g/mol
LogP2.27
Rot. Bonds2

About bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)

bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+) (PubChem CID 101303858) has the molecular formula C14H14Cl2N2NiO6S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+).

Molecular Properties

Compound Namebis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
PubChem CID101303858
Molecular FormulaC14H14Cl2N2NiO6S2
Molecular Weight500.01 g/mol
Exact Mass497.90
IUPAC Namebis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1cc(S(=O)(=O)[O-])cc(Cl)c1N.Cc1cc(S(=O)(=O)[O-])cc(Cl)c1N.[Ni+2]
InChIInChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-5(13(10,11)12)3-6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyUENULNFCHZKSRI-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

4-amino-3-chloro-N,N-diethyl-5-methylbenzenesulfonamide
CID 57295834
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
3-(4-amino-3,5-dichlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70564740
N-(4-amino-3,5-dichlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 8538684
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
CID 101303842
potassium 3-amino-5-methylbenzenesulfonate
CID 101303620
4-(4-aminophenyl)sulfonyl-2,6-dimethylaniline
CID 134105336

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)?
The IUPAC name of bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+) (CID 101303858) is bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+).
What is the SMILES notation for bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)?
The canonical SMILES for bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+) is Cc1cc(S(=O)(=O)[O-])cc(Cl)c1N.Cc1cc(S(=O)(=O)[O-])cc(Cl)c1N.[Ni+2].
What is the InChIKey of bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)?
The InChIKey is UENULNFCHZKSRI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8ClNO3S.Ni/c2*1-4-2-5(13(10,11)12)3-6(8)7(4)9;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2.
What are the key properties of bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)?
bis(4-amino-3-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-3-chloro-5-methylbenzenesulfonate);nickel(2+) is sourced from PubChem (CID 101303858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).