calcium bis(4-nonylnaphthalene-1-sulfonate)

C38H50CaO6S2 — CID 101317377

IUPACcalcium bis(4-nonylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.CCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Ca+2]
InChIInChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-11-16-14-15-19(23(20,21)22)18-13-10-9-12-17(16)18;/h2*9-10,12-15H,2-8,11H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeySPIVZKCTMDGXCZ-UHFFFAOYSA-L
MW707.02 g/mol
LogP9.69
Rot. Bonds18

About calcium bis(4-nonylnaphthalene-1-sulfonate)

calcium bis(4-nonylnaphthalene-1-sulfonate) (PubChem CID 101317377) has the molecular formula C38H50CaO6S2 and a molecular weight of 707.02 g/mol. Its IUPAC name is calcium bis(4-nonylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4-nonylnaphthalene-1-sulfonate)
PubChem CID101317377
Molecular FormulaC38H50CaO6S2
Molecular Weight707.02 g/mol
Exact Mass706.27
IUPAC Namecalcium bis(4-nonylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.CCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Ca+2]
InChIInChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-11-16-14-15-19(23(20,21)22)18-13-10-9-12-17(16)18;/h2*9-10,12-15H,2-8,11H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeySPIVZKCTMDGXCZ-UHFFFAOYSA-L
XLogP9.69
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 59.69
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 4-octylnaphthalene-1-sulfonate
CID 101317175
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-nonylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(4-nonylnaphthalene-1-sulfonate) (CID 101317377) is calcium bis(4-nonylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(4-nonylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(4-nonylnaphthalene-1-sulfonate) is CCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.CCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Ca+2].
What is the InChIKey of calcium bis(4-nonylnaphthalene-1-sulfonate)?
The InChIKey is SPIVZKCTMDGXCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-11-16-14-15-19(23(20,21)22)18-13-10-9-12-17(16)18;/h2*9-10,12-15H,2-8,11H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium bis(4-nonylnaphthalene-1-sulfonate)?
calcium bis(4-nonylnaphthalene-1-sulfonate) has a molecular weight of 707.02 g/mol, XLogP of 9.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-nonylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101317377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).