copper bis(2-butylnaphthalene-1-sulfonate)

C28H30CuO6S2 — CID 22368607

IUPACcopper bis(2-butylnaphthalene-1-sulfonate)
SMILESCCCCc1ccc2ccccc2c1S(=O)(=O)[O-].CCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Cu+2]
InChIInChI=1S/2C14H16O3S.Cu/c2*1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17;/h2*4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;;+2/p-2
InChIKeyRBTDECWQUPZHGP-UHFFFAOYSA-L
MW590.22 g/mol
LogP6.17
Rot. Bonds8

About copper bis(2-butylnaphthalene-1-sulfonate)

copper bis(2-butylnaphthalene-1-sulfonate) (PubChem CID 22368607) has the molecular formula C28H30CuO6S2 and a molecular weight of 590.22 g/mol. Its IUPAC name is copper bis(2-butylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecopper bis(2-butylnaphthalene-1-sulfonate)
PubChem CID22368607
Molecular FormulaC28H30CuO6S2
Molecular Weight590.22 g/mol
Exact Mass589.08
IUPAC Namecopper bis(2-butylnaphthalene-1-sulfonate)
SMILESCCCCc1ccc2ccccc2c1S(=O)(=O)[O-].CCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Cu+2]
InChIInChI=1S/2C14H16O3S.Cu/c2*1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17;/h2*4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;;+2/p-2
InChIKeyRBTDECWQUPZHGP-UHFFFAOYSA-L
XLogP6.17
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.22
LogP ≤ 56.17
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

sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
potassium 2-(4-methylpentyl)naphthalene-1-sulfonate
CID 166707046
sodium 2,8-dibutylnaphthalene-1-sulfonate
CID 101324218
CID 87495207
CID 87495207
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669

Frequently Asked Questions

What is the IUPAC name of copper bis(2-butylnaphthalene-1-sulfonate)?
The IUPAC name of copper bis(2-butylnaphthalene-1-sulfonate) (CID 22368607) is copper bis(2-butylnaphthalene-1-sulfonate).
What is the SMILES notation for copper bis(2-butylnaphthalene-1-sulfonate)?
The canonical SMILES for copper bis(2-butylnaphthalene-1-sulfonate) is CCCCc1ccc2ccccc2c1S(=O)(=O)[O-].CCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(2-butylnaphthalene-1-sulfonate)?
The InChIKey is RBTDECWQUPZHGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H16O3S.Cu/c2*1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17;/h2*4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;;+2/p-2.
What are the key properties of copper bis(2-butylnaphthalene-1-sulfonate)?
copper bis(2-butylnaphthalene-1-sulfonate) has a molecular weight of 590.22 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-butylnaphthalene-1-sulfonate) is sourced from PubChem (CID 22368607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).