calcium bis(5,7-dioctylnaphthalene-1-sulfonate)

C52H78CaO6S2 — CID 101324591

IUPACcalcium bis(5,7-dioctylnaphthalene-1-sulfonate)
SMILESCCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.CCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-23(17-14-12-10-8-6-4-2)24-18-15-19-26(25(24)21-22)30(27,28)29;/h2*15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeySKXPKKOKFZOWHR-UHFFFAOYSA-L
MW903.40 g/mol
LogP14.72
Rot. Bonds30

About calcium bis(5,7-dioctylnaphthalene-1-sulfonate)

calcium bis(5,7-dioctylnaphthalene-1-sulfonate) (PubChem CID 101324591) has the molecular formula C52H78CaO6S2 and a molecular weight of 903.40 g/mol. Its IUPAC name is calcium bis(5,7-dioctylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,7-dioctylnaphthalene-1-sulfonate)
PubChem CID101324591
Molecular FormulaC52H78CaO6S2
Molecular Weight903.40 g/mol
Exact Mass902.49
IUPAC Namecalcium bis(5,7-dioctylnaphthalene-1-sulfonate)
SMILESCCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.CCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-23(17-14-12-10-8-6-4-2)24-18-15-19-26(25(24)21-22)30(27,28)29;/h2*15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeySKXPKKOKFZOWHR-UHFFFAOYSA-L
XLogP14.72
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.40
LogP ≤ 514.72
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 5,7-di(nonyl)naphthalene-1-sulfonate
CID 101322624
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
bis(3,5-di(nonyl)naphthalene-1-sulfonate);lead(2+)
CID 101310039
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(5,7-diethylnaphthalene-1-sulfonate)
CID 101324467
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713

Frequently Asked Questions

What is the IUPAC name of calcium bis(5,7-dioctylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(5,7-dioctylnaphthalene-1-sulfonate) (CID 101324591) is calcium bis(5,7-dioctylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(5,7-dioctylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(5,7-dioctylnaphthalene-1-sulfonate) is CCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.CCCCCCCCc1cc(CCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2].
What is the InChIKey of calcium bis(5,7-dioctylnaphthalene-1-sulfonate)?
The InChIKey is SKXPKKOKFZOWHR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-23(17-14-12-10-8-6-4-2)24-18-15-19-26(25(24)21-22)30(27,28)29;/h2*15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium bis(5,7-dioctylnaphthalene-1-sulfonate)?
calcium bis(5,7-dioctylnaphthalene-1-sulfonate) has a molecular weight of 903.40 g/mol, XLogP of 14.72, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5,7-dioctylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).