calcium bis(3,5-dimethylnaphthalene-2-sulfonate)

C24H22CaO6S2 — CID 101325211

IUPACcalcium bis(3,5-dimethylnaphthalene-2-sulfonate)
SMILESCc1cc2c(C)cccc2cc1S(=O)(=O)[O-].Cc1cc2c(C)cccc2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C12H12O3S.Ca/c2*1-8-4-3-5-10-7-12(16(13,14)15)9(2)6-11(8)10;/h2*3-7H,1-2H3,(H,13,14,15);/q;;+2/p-2
InChIKeyJSEKKHNQWYTXFK-UHFFFAOYSA-L
MW510.65 g/mol
LogP4.34
Rot. Bonds2

About calcium bis(3,5-dimethylnaphthalene-2-sulfonate)

calcium bis(3,5-dimethylnaphthalene-2-sulfonate) (PubChem CID 101325211) has the molecular formula C24H22CaO6S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is calcium bis(3,5-dimethylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,5-dimethylnaphthalene-2-sulfonate)
PubChem CID101325211
Molecular FormulaC24H22CaO6S2
Molecular Weight510.65 g/mol
Exact Mass510.05
IUPAC Namecalcium bis(3,5-dimethylnaphthalene-2-sulfonate)
SMILESCc1cc2c(C)cccc2cc1S(=O)(=O)[O-].Cc1cc2c(C)cccc2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C12H12O3S.Ca/c2*1-8-4-3-5-10-7-12(16(13,14)15)9(2)6-11(8)10;/h2*3-7H,1-2H3,(H,13,14,15);/q;;+2/p-2
InChIKeyJSEKKHNQWYTXFK-UHFFFAOYSA-L
XLogP4.34
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(3,5-dimethylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(3,5-dimethylnaphthalene-2-sulfonate) (CID 101325211) is calcium bis(3,5-dimethylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(3,5-dimethylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(3,5-dimethylnaphthalene-2-sulfonate) is Cc1cc2c(C)cccc2cc1S(=O)(=O)[O-].Cc1cc2c(C)cccc2cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3,5-dimethylnaphthalene-2-sulfonate)?
The InChIKey is JSEKKHNQWYTXFK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H12O3S.Ca/c2*1-8-4-3-5-10-7-12(16(13,14)15)9(2)6-11(8)10;/h2*3-7H,1-2H3,(H,13,14,15);/q;;+2/p-2.
What are the key properties of calcium bis(3,5-dimethylnaphthalene-2-sulfonate)?
calcium bis(3,5-dimethylnaphthalene-2-sulfonate) has a molecular weight of 510.65 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,5-dimethylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).