calcium bis(6,7-dioctylnaphthalene-1-sulfonate)

C52H78CaO6S2 — CID 101324593

IUPACcalcium bis(6,7-dioctylnaphthalene-1-sulfonate)
SMILESCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.CCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/h2*15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyVPDBCCZJHRZWAY-UHFFFAOYSA-L
MW903.40 g/mol
LogP14.72
Rot. Bonds30

About calcium bis(6,7-dioctylnaphthalene-1-sulfonate)

calcium bis(6,7-dioctylnaphthalene-1-sulfonate) (PubChem CID 101324593) has the molecular formula C52H78CaO6S2 and a molecular weight of 903.40 g/mol. Its IUPAC name is calcium bis(6,7-dioctylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(6,7-dioctylnaphthalene-1-sulfonate)
PubChem CID101324593
Molecular FormulaC52H78CaO6S2
Molecular Weight903.40 g/mol
Exact Mass902.49
IUPAC Namecalcium bis(6,7-dioctylnaphthalene-1-sulfonate)
SMILESCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.CCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[Ca+2]
InChIInChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/h2*15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyVPDBCCZJHRZWAY-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(6,7-dioctylnaphthalene-1-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

zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307

Frequently Asked Questions

What is the IUPAC name of calcium bis(6,7-dioctylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(6,7-dioctylnaphthalene-1-sulfonate) (CID 101324593) is calcium bis(6,7-dioctylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(6,7-dioctylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(6,7-dioctylnaphthalene-1-sulfonate) is CCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.CCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(6,7-dioctylnaphthalene-1-sulfonate)?
The InChIKey is VPDBCCZJHRZWAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H40O3S.Ca/c2*1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/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(6,7-dioctylnaphthalene-1-sulfonate)?
calcium bis(6,7-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(6,7-dioctylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).