calcium bis(1,3-dioctylnaphthalene-2-sulfonate)

C52H78CaO6S2 — CID 101325351

IUPACcalcium bis(1,3-dioctylnaphthalene-2-sulfonate)
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2;/h2*15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyZDZLQHRUFLGNLU-UHFFFAOYSA-L
MW903.40 g/mol
LogP14.72
Rot. Bonds30

About calcium bis(1,3-dioctylnaphthalene-2-sulfonate)

calcium bis(1,3-dioctylnaphthalene-2-sulfonate) (PubChem CID 101325351) has the molecular formula C52H78CaO6S2 and a molecular weight of 903.40 g/mol. Its IUPAC name is calcium bis(1,3-dioctylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(1,3-dioctylnaphthalene-2-sulfonate)
PubChem CID101325351
Molecular FormulaC52H78CaO6S2
Molecular Weight903.40 g/mol
Exact Mass902.49
IUPAC Namecalcium bis(1,3-dioctylnaphthalene-2-sulfonate)
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2;/h2*15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyZDZLQHRUFLGNLU-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'}

Analyze calcium bis(1,3-dioctylnaphthalene-2-sulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
potassium 2,4-dihexylnaphthalene-1-sulfonate
CID 101322546
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938

Frequently Asked Questions

What is the IUPAC name of calcium bis(1,3-dioctylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(1,3-dioctylnaphthalene-2-sulfonate) (CID 101325351) is calcium bis(1,3-dioctylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(1,3-dioctylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(1,3-dioctylnaphthalene-2-sulfonate) is CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(1,3-dioctylnaphthalene-2-sulfonate)?
The InChIKey is ZDZLQHRUFLGNLU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2;/h2*15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium bis(1,3-dioctylnaphthalene-2-sulfonate)?
calcium bis(1,3-dioctylnaphthalene-2-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(1,3-dioctylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).