calcium bis(8-decylnaphthalene-1-sulfonate)

C40H54CaO6S2 — CID 101317395

IUPACcalcium bis(8-decylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.CCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-13-10-14-18-15-11-16-19(20(17)18)24(21,22)23;/h2*10-11,13-16H,2-9,12H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyGDQGVSSLQIGQNU-UHFFFAOYSA-L
MW735.08 g/mol
LogP10.47
Rot. Bonds20

About calcium bis(8-decylnaphthalene-1-sulfonate)

calcium bis(8-decylnaphthalene-1-sulfonate) (PubChem CID 101317395) has the molecular formula C40H54CaO6S2 and a molecular weight of 735.08 g/mol. Its IUPAC name is calcium bis(8-decylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(8-decylnaphthalene-1-sulfonate)
PubChem CID101317395
Molecular FormulaC40H54CaO6S2
Molecular Weight735.08 g/mol
Exact Mass734.30
IUPAC Namecalcium bis(8-decylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.CCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-13-10-14-18-15-11-16-19(20(17)18)24(21,22)23;/h2*10-11,13-16H,2-9,12H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyGDQGVSSLQIGQNU-UHFFFAOYSA-L
XLogP10.47
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.08
LogP ≤ 510.47
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

potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690

Frequently Asked Questions

What is the IUPAC name of calcium bis(8-decylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(8-decylnaphthalene-1-sulfonate) (CID 101317395) is calcium bis(8-decylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(8-decylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(8-decylnaphthalene-1-sulfonate) is CCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.CCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Ca+2].
What is the InChIKey of calcium bis(8-decylnaphthalene-1-sulfonate)?
The InChIKey is GDQGVSSLQIGQNU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-13-10-14-18-15-11-16-19(20(17)18)24(21,22)23;/h2*10-11,13-16H,2-9,12H2,1H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium bis(8-decylnaphthalene-1-sulfonate)?
calcium bis(8-decylnaphthalene-1-sulfonate) has a molecular weight of 735.08 g/mol, XLogP of 10.47, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(8-decylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101317395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).