calcium bis(2,8-didecylnaphthalene-1-sulfonate)

C60H94CaO6S2 — CID 101324617

IUPACcalcium bis(2,8-didecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].CCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C30H48O3S.Ca/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-27-24-25-28(30(29(26)27)34(31,32)33)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyGHSYELIHJZJJRK-UHFFFAOYSA-L
MW1015.62 g/mol
LogP17.84
Rot. Bonds38

About calcium bis(2,8-didecylnaphthalene-1-sulfonate)

calcium bis(2,8-didecylnaphthalene-1-sulfonate) (PubChem CID 101324617) has the molecular formula C60H94CaO6S2 and a molecular weight of 1015.62 g/mol. Its IUPAC name is calcium bis(2,8-didecylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(2,8-didecylnaphthalene-1-sulfonate)
PubChem CID101324617
Molecular FormulaC60H94CaO6S2
Molecular Weight1015.62 g/mol
Exact Mass1014.61
IUPAC Namecalcium bis(2,8-didecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].CCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C30H48O3S.Ca/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-27-24-25-28(30(29(26)27)34(31,32)33)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyGHSYELIHJZJJRK-UHFFFAOYSA-L
XLogP17.84
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.62
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,8-dibutylnaphthalene-1-sulfonate
CID 101324218
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
dicopper bis(2-nonyl-6-oxidobenzenesulfonate)
CID 173214566
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
CID 87559474

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,8-didecylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(2,8-didecylnaphthalene-1-sulfonate) (CID 101324617) is calcium bis(2,8-didecylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(2,8-didecylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(2,8-didecylnaphthalene-1-sulfonate) is CCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].CCCCCCCCCCc1ccc2cccc(CCCCCCCCCC)c2c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2,8-didecylnaphthalene-1-sulfonate)?
The InChIKey is GHSYELIHJZJJRK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H48O3S.Ca/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-27-24-25-28(30(29(26)27)34(31,32)33)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2.
What are the key properties of calcium bis(2,8-didecylnaphthalene-1-sulfonate)?
calcium bis(2,8-didecylnaphthalene-1-sulfonate) has a molecular weight of 1015.62 g/mol, XLogP of 17.84, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,8-didecylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).