calcium bis(5,8-dibutylnaphthalene-1-sulfonate)

C36H46CaO6S2 — CID 101324509

IUPACcalcium bis(5,8-dibutylnaphthalene-1-sulfonate)
SMILESCCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-12-13-15(9-6-4-2)18-16(14)10-7-11-17(18)22(19,20)21;/h2*7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyWGTJCFQUWLLBGM-UHFFFAOYSA-L
MW678.97 g/mol
LogP8.48
Rot. Bonds14

About calcium bis(5,8-dibutylnaphthalene-1-sulfonate)

calcium bis(5,8-dibutylnaphthalene-1-sulfonate) (PubChem CID 101324509) has the molecular formula C36H46CaO6S2 and a molecular weight of 678.97 g/mol. Its IUPAC name is calcium bis(5,8-dibutylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,8-dibutylnaphthalene-1-sulfonate)
PubChem CID101324509
Molecular FormulaC36H46CaO6S2
Molecular Weight678.97 g/mol
Exact Mass678.24
IUPAC Namecalcium bis(5,8-dibutylnaphthalene-1-sulfonate)
SMILESCCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-12-13-15(9-6-4-2)18-16(14)10-7-11-17(18)22(19,20)21;/h2*7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyWGTJCFQUWLLBGM-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'}

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Related Compounds

calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233

Frequently Asked Questions

What is the IUPAC name of calcium bis(5,8-dibutylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(5,8-dibutylnaphthalene-1-sulfonate) (CID 101324509) is calcium bis(5,8-dibutylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(5,8-dibutylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(5,8-dibutylnaphthalene-1-sulfonate) is CCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCc1ccc(CCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2].
What is the InChIKey of calcium bis(5,8-dibutylnaphthalene-1-sulfonate)?
The InChIKey is WGTJCFQUWLLBGM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H24O3S.Ca/c2*1-3-5-8-14-12-13-15(9-6-4-2)18-16(14)10-7-11-17(18)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(5,8-dibutylnaphthalene-1-sulfonate)?
calcium bis(5,8-dibutylnaphthalene-1-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(5,8-dibutylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).