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

C40H54CaO6S2 — CID 101324530

IUPACcalcium bis(5,8-dipentylnaphthalene-1-sulfonate)
SMILESCCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-10-16-14-15-17(11-8-6-4-2)20-18(16)12-9-13-19(20)24(21,22)23;/h2*9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyOGMYDKIMVLLNRB-UHFFFAOYSA-L
MW735.08 g/mol
LogP10.04
Rot. Bonds18

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

calcium bis(5,8-dipentylnaphthalene-1-sulfonate) (PubChem CID 101324530) has the molecular formula C40H54CaO6S2 and a molecular weight of 735.08 g/mol. Its IUPAC name is calcium bis(5,8-dipentylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,8-dipentylnaphthalene-1-sulfonate)
PubChem CID101324530
Molecular FormulaC40H54CaO6S2
Molecular Weight735.08 g/mol
Exact Mass734.30
IUPAC Namecalcium bis(5,8-dipentylnaphthalene-1-sulfonate)
SMILESCCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-10-16-14-15-17(11-8-6-4-2)20-18(16)12-9-13-19(20)24(21,22)23;/h2*9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyOGMYDKIMVLLNRB-UHFFFAOYSA-L
XLogP10.04
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.08
LogP ≤ 510.04
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'}

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Related Compounds

calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
calcium bis(5,8-dibutylnaphthalene-1-sulfonate)
CID 101324509
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
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233

Frequently Asked Questions

What is the IUPAC name of calcium bis(5,8-dipentylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(5,8-dipentylnaphthalene-1-sulfonate) (CID 101324530) is calcium bis(5,8-dipentylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(5,8-dipentylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(5,8-dipentylnaphthalene-1-sulfonate) is CCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.CCCCCc1ccc(CCCCC)c2c(S(=O)(=O)[O-])cccc12.[Ca+2].
What is the InChIKey of calcium bis(5,8-dipentylnaphthalene-1-sulfonate)?
The InChIKey is OGMYDKIMVLLNRB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-10-16-14-15-17(11-8-6-4-2)20-18(16)12-9-13-19(20)24(21,22)23;/h2*9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium bis(5,8-dipentylnaphthalene-1-sulfonate)?
calcium bis(5,8-dipentylnaphthalene-1-sulfonate) has a molecular weight of 735.08 g/mol, XLogP of 10.04, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5,8-dipentylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).