calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)

C14H14CaCl2N2O6S2 — CID 101303910

IUPACcalcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
SMILESCc1c(Cl)cc(N)cc1S(=O)(=O)[O-].Cc1c(Cl)cc(N)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H8ClNO3S.Ca/c2*1-4-6(8)2-5(9)3-7(4)13(10,11)12;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyTXIQBOSHCQBSCX-UHFFFAOYSA-L
MW481.39 g/mol
LogP1.89
Rot. Bonds2

About calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)

calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate) (PubChem CID 101303910) has the molecular formula C14H14CaCl2N2O6S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
PubChem CID101303910
Molecular FormulaC14H14CaCl2N2O6S2
Molecular Weight481.39 g/mol
Exact Mass479.93
IUPAC Namecalcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
SMILESCc1c(Cl)cc(N)cc1S(=O)(=O)[O-].Cc1c(Cl)cc(N)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H8ClNO3S.Ca/c2*1-4-6(8)2-5(9)3-7(4)13(10,11)12;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyTXIQBOSHCQBSCX-UHFFFAOYSA-L
XLogP1.89
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 51.89
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

5-amino-3-chloro-2-methylbenzenesulfonamide
CID 68873212
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
CID 101303887
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
1-(5-amino-3-chloro-2-methylphenyl)ethanone
CID 131271311
lithium 2,5-diaminobenzenesulfonate
CID 101305300

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)?
The IUPAC name of calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate) (CID 101303910) is calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate).
What is the SMILES notation for calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)?
The canonical SMILES for calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate) is Cc1c(Cl)cc(N)cc1S(=O)(=O)[O-].Cc1c(Cl)cc(N)cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)?
The InChIKey is TXIQBOSHCQBSCX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8ClNO3S.Ca/c2*1-4-6(8)2-5(9)3-7(4)13(10,11)12;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)?
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate) has a molecular weight of 481.39 g/mol, XLogP of 1.89, 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-3-chloro-2-methylbenzenesulfonate) is sourced from PubChem (CID 101303910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).