calcium bis(5-methylnaphthalene-1-sulfonate)

C22H18CaO6S2 — CID 101317270

IUPACcalcium bis(5-methylnaphthalene-1-sulfonate)
SMILESCc1cccc2c(S(=O)(=O)[O-])cccc12.Cc1cccc2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C11H10O3S.Ca/c2*1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14;/h2*2-7H,1H3,(H,12,13,14);/q;;+2/p-2
InChIKeyAEAXNOQSKMGXHY-UHFFFAOYSA-L
MW482.59 g/mol
LogP3.72
Rot. Bonds2

About calcium bis(5-methylnaphthalene-1-sulfonate)

calcium bis(5-methylnaphthalene-1-sulfonate) (PubChem CID 101317270) has the molecular formula C22H18CaO6S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is calcium bis(5-methylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(5-methylnaphthalene-1-sulfonate)
PubChem CID101317270
Molecular FormulaC22H18CaO6S2
Molecular Weight482.59 g/mol
Exact Mass482.02
IUPAC Namecalcium bis(5-methylnaphthalene-1-sulfonate)
SMILESCc1cccc2c(S(=O)(=O)[O-])cccc12.Cc1cccc2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C11H10O3S.Ca/c2*1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14;/h2*2-7H,1H3,(H,12,13,14);/q;;+2/p-2
InChIKeyAEAXNOQSKMGXHY-UHFFFAOYSA-L
XLogP3.72
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.72
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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Related Compounds

4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
3-methylnaphthalene-1,5-disulfonate
CID 58611257
1-tert-butyl-5-methylnaphthalene-2-sulfonate
CID 58844008
5-sulfonaphthalene-1-sulfonate
CID 3517121
calcium bis(3,5-dimethylnaphthalene-2-sulfonate)
CID 101325211
2-methyl-6-sulfonatobenzoate
CID 20760991
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
1,5-dimethylnaphthalene
CID 162159355

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-methylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(5-methylnaphthalene-1-sulfonate) (CID 101317270) is calcium bis(5-methylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(5-methylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(5-methylnaphthalene-1-sulfonate) is Cc1cccc2c(S(=O)(=O)[O-])cccc12.Cc1cccc2c(S(=O)(=O)[O-])cccc12.[Ca+2].
What is the InChIKey of calcium bis(5-methylnaphthalene-1-sulfonate)?
The InChIKey is AEAXNOQSKMGXHY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10O3S.Ca/c2*1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14;/h2*2-7H,1H3,(H,12,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(5-methylnaphthalene-1-sulfonate)?
calcium bis(5-methylnaphthalene-1-sulfonate) has a molecular weight of 482.59 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-methylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101317270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).