calcium bis(5-amino-2-chlorobenzenesulfonate)

C12H10CaCl2N2O6S2 — CID 102504051

IUPACcalcium bis(5-amino-2-chlorobenzenesulfonate)
SMILESNc1ccc(Cl)c(S(=O)(=O)[O-])c1.Nc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C6H6ClNO3S.Ca/c2*7-5-2-1-4(8)3-6(5)12(9,10)11;/h2*1-3H,8H2,(H,9,10,11);/q;;+2/p-2
InChIKeyJAGGQWFQQFYHRV-UHFFFAOYSA-L
MW453.34 g/mol
LogP1.27
Rot. Bonds2

About calcium bis(5-amino-2-chlorobenzenesulfonate)

calcium bis(5-amino-2-chlorobenzenesulfonate) (PubChem CID 102504051) has the molecular formula C12H10CaCl2N2O6S2 and a molecular weight of 453.34 g/mol. Its IUPAC name is calcium bis(5-amino-2-chlorobenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(5-amino-2-chlorobenzenesulfonate)
PubChem CID102504051
Molecular FormulaC12H10CaCl2N2O6S2
Molecular Weight453.34 g/mol
Exact Mass451.90
IUPAC Namecalcium bis(5-amino-2-chlorobenzenesulfonate)
SMILESNc1ccc(Cl)c(S(=O)(=O)[O-])c1.Nc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C6H6ClNO3S.Ca/c2*7-5-2-1-4(8)3-6(5)12(9,10)11;/h2*1-3H,8H2,(H,9,10,11);/q;;+2/p-2
InChIKeyJAGGQWFQQFYHRV-UHFFFAOYSA-L
XLogP1.27
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 51.27
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

sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
5-amino-2-chlorobenzenesulfonyl fluoride
CID 54277891
lithium 2,5-diaminobenzenesulfonate
CID 101305300
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
5-amino-2-(2-chlorophenoxy)benzenesulfonate
CID 4161171
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
N-(5-amino-2-chlorophenyl)sulfonylacetamide
CID 90103999
5-amino-2-chloro-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64909057

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-amino-2-chlorobenzenesulfonate)?
The IUPAC name of calcium bis(5-amino-2-chlorobenzenesulfonate) (CID 102504051) is calcium bis(5-amino-2-chlorobenzenesulfonate).
What is the SMILES notation for calcium bis(5-amino-2-chlorobenzenesulfonate)?
The canonical SMILES for calcium bis(5-amino-2-chlorobenzenesulfonate) is Nc1ccc(Cl)c(S(=O)(=O)[O-])c1.Nc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium bis(5-amino-2-chlorobenzenesulfonate)?
The InChIKey is JAGGQWFQQFYHRV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6ClNO3S.Ca/c2*7-5-2-1-4(8)3-6(5)12(9,10)11;/h2*1-3H,8H2,(H,9,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(5-amino-2-chlorobenzenesulfonate)?
calcium bis(5-amino-2-chlorobenzenesulfonate) has a molecular weight of 453.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-amino-2-chlorobenzenesulfonate) is sourced from PubChem (CID 102504051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).