calcium bis(3,8-dibutylnaphthalene-2-sulfonate)

C36H46CaO6S2 — CID 101325277

IUPACcalcium bis(3,8-dibutylnaphthalene-2-sulfonate)
SMILESCCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].CCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-10-7-11-15-12-16(9-6-4-2)18(13-17(14)15)22(19,20)21;/h2*7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyXQLVMCQHCNRDKB-UHFFFAOYSA-L
MW678.97 g/mol
LogP8.48
Rot. Bonds14

About calcium bis(3,8-dibutylnaphthalene-2-sulfonate)

calcium bis(3,8-dibutylnaphthalene-2-sulfonate) (PubChem CID 101325277) has the molecular formula C36H46CaO6S2 and a molecular weight of 678.97 g/mol. Its IUPAC name is calcium bis(3,8-dibutylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,8-dibutylnaphthalene-2-sulfonate)
PubChem CID101325277
Molecular FormulaC36H46CaO6S2
Molecular Weight678.97 g/mol
Exact Mass678.24
IUPAC Namecalcium bis(3,8-dibutylnaphthalene-2-sulfonate)
SMILESCCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].CCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-10-7-11-15-12-16(9-6-4-2)18(13-17(14)15)22(19,20)21;/h2*7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyXQLVMCQHCNRDKB-UHFFFAOYSA-L
XLogP8.48
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze calcium bis(3,8-dibutylnaphthalene-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

sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
calcium bis(3,8-dipropylnaphthalene-2-sulfonate)
CID 101325256
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
calcium bis(5,8-dibutylnaphthalene-1-sulfonate)
CID 101324509
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,8-dibutylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(3,8-dibutylnaphthalene-2-sulfonate) (CID 101325277) is calcium bis(3,8-dibutylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(3,8-dibutylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(3,8-dibutylnaphthalene-2-sulfonate) is CCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].CCCCc1cc2cccc(CCCC)c2cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3,8-dibutylnaphthalene-2-sulfonate)?
The InChIKey is XQLVMCQHCNRDKB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-10-7-11-15-12-16(9-6-4-2)18(13-17(14)15)22(19,20)21;/h2*7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(3,8-dibutylnaphthalene-2-sulfonate)?
calcium bis(3,8-dibutylnaphthalene-2-sulfonate) has a molecular weight of 678.97 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,8-dibutylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).