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

C21H21Cl3N3NiO9S3 — CID 101303887

IUPACtris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
SMILESCc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.[Ni+3]
InChIInChI=1S/3C7H8ClNO3S.Ni/c3*1-4-6(13(10,11)12)3-2-5(9)7(4)8;/h3*2-3H,9H2,1H3,(H,10,11,12);/q;;;+3/p-3
InChIKeyPWVLIXXTDMSURY-UHFFFAOYSA-K
MW720.66 g/mol
LogP3.40
Rot. Bonds3

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

tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+) (PubChem CID 101303887) has the molecular formula C21H21Cl3N3NiO9S3 and a molecular weight of 720.66 g/mol. Its IUPAC name is tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+).

Molecular Properties

Compound Nametris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
PubChem CID101303887
Molecular FormulaC21H21Cl3N3NiO9S3
Molecular Weight720.66 g/mol
Exact Mass717.89
IUPAC Nametris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
SMILESCc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.[Ni+3]
InChIInChI=1S/3C7H8ClNO3S.Ni/c3*1-4-6(13(10,11)12)3-2-5(9)7(4)8;/h3*2-3H,9H2,1H3,(H,10,11,12);/q;;;+3/p-3
InChIKeyPWVLIXXTDMSURY-UHFFFAOYSA-K
XLogP3.40
TPSA249.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.66
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
CID 101303842
calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)
CID 101303904
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
calcium bis(6-amino-2-chloro-3-methylbenzenesulfonate)
CID 101303901
sodium 2,3,4-triaminobenzenesulfonate
CID 175411941
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
2-chloro-4-fluoro-3-methylaniline
CID 13251510
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
4-bromo-3-chloro-2-methylbenzenesulfonyl chloride
CID 50998046

Frequently Asked Questions

What is the IUPAC name of tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)?
The IUPAC name of tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+) (CID 101303887) is tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+).
What is the SMILES notation for tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)?
The canonical SMILES for tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+) is Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.Cc1c(S(=O)(=O)[O-])ccc(N)c1Cl.[Ni+3].
What is the InChIKey of tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)?
The InChIKey is PWVLIXXTDMSURY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8ClNO3S.Ni/c3*1-4-6(13(10,11)12)3-2-5(9)7(4)8;/h3*2-3H,9H2,1H3,(H,10,11,12);/q;;;+3/p-3.
What are the key properties of tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)?
tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+) has a molecular weight of 720.66 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+) is sourced from PubChem (CID 101303887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).