calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid

C11H18CaN2O3S — CID 173090379

IUPACcalcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H16N2O3S.Ca.2H/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;;;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);;;/q;+2;2*-1
InChIKeyCVKODWDROCVHOL-UHFFFAOYSA-N
MW298.42 g/mol
LogP0.50
Rot. Bonds2

About calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid

calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid (PubChem CID 173090379) has the molecular formula C11H18CaN2O3S and a molecular weight of 298.42 g/mol. Its IUPAC name is calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Namecalcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid
PubChem CID173090379
Molecular FormulaC11H18CaN2O3S
Molecular Weight298.42 g/mol
Exact Mass298.07
IUPAC Namecalcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H16N2O3S.Ca.2H/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;;;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);;;/q;+2;2*-1
InChIKeyCVKODWDROCVHOL-UHFFFAOYSA-N
XLogP0.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The IUPAC name of calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid (CID 173090379) is calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid.
What is the SMILES notation for calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The canonical SMILES for calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid is Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The InChIKey is CVKODWDROCVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S.Ca.2H/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;;;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid has a molecular weight of 298.42 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 173090379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).