calcium bis(3-decylnaphthalene-1-sulfonate)

C40H54CaO6S2 — CID 101317390

IUPACcalcium bis(3-decylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.CCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-15-18-13-10-11-14-19(18)20(16-17)24(21,22)23;/h2*10-11,13-16H,2-9,12H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyFSTOSXHTQBESDL-UHFFFAOYSA-L
MW735.08 g/mol
LogP10.47
Rot. Bonds20

About calcium bis(3-decylnaphthalene-1-sulfonate)

calcium bis(3-decylnaphthalene-1-sulfonate) (PubChem CID 101317390) has the molecular formula C40H54CaO6S2 and a molecular weight of 735.08 g/mol. Its IUPAC name is calcium bis(3-decylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3-decylnaphthalene-1-sulfonate)
PubChem CID101317390
Molecular FormulaC40H54CaO6S2
Molecular Weight735.08 g/mol
Exact Mass734.30
IUPAC Namecalcium bis(3-decylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.CCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-15-18-13-10-11-14-19(18)20(16-17)24(21,22)23;/h2*10-11,13-16H,2-9,12H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyFSTOSXHTQBESDL-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'}

Analyze calcium bis(3-decylnaphthalene-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

calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-decylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(3-decylnaphthalene-1-sulfonate) (CID 101317390) is calcium bis(3-decylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(3-decylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(3-decylnaphthalene-1-sulfonate) is CCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.CCCCCCCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Ca+2].
What is the InChIKey of calcium bis(3-decylnaphthalene-1-sulfonate)?
The InChIKey is FSTOSXHTQBESDL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28O3S.Ca/c2*1-2-3-4-5-6-7-8-9-12-17-15-18-13-10-11-14-19(18)20(16-17)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(3-decylnaphthalene-1-sulfonate)?
calcium bis(3-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(3-decylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).