calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)

C14H14CaCl2N2O6S2 — CID 101303904

IUPACcalcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)
SMILESCc1ccc(N)c(Cl)c1S(=O)(=O)[O-].Cc1ccc(N)c(Cl)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H8ClNO3S.Ca/c2*1-4-2-3-5(9)6(8)7(4)13(10,11)12;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyKPVQRSVRQBOPNB-UHFFFAOYSA-L
MW481.39 g/mol
LogP1.89
Rot. Bonds2

About calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)

calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate) (PubChem CID 101303904) has the molecular formula C14H14CaCl2N2O6S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)
PubChem CID101303904
Molecular FormulaC14H14CaCl2N2O6S2
Molecular Weight481.39 g/mol
Exact Mass479.93
IUPAC Namecalcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)
SMILESCc1ccc(N)c(Cl)c1S(=O)(=O)[O-].Cc1ccc(N)c(Cl)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H8ClNO3S.Ca/c2*1-4-2-3-5(9)6(8)7(4)13(10,11)12;/h2*2-3H,9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyKPVQRSVRQBOPNB-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'}

Analyze calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)?
The IUPAC name of calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate) (CID 101303904) is calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate).
What is the SMILES notation for calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)?
The canonical SMILES for calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate) is Cc1ccc(N)c(Cl)c1S(=O)(=O)[O-].Cc1ccc(N)c(Cl)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-amino-2-chloro-6-methylbenzenesulfonate)?
The InChIKey is KPVQRSVRQBOPNB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8ClNO3S.Ca/c2*1-4-2-3-5(9)6(8)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(3-amino-2-chloro-6-methylbenzenesulfonate)?
calcium bis(3-amino-2-chloro-6-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(3-amino-2-chloro-6-methylbenzenesulfonate) is sourced from PubChem (CID 101303904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).