dicopper bis(2-nonyl-6-oxidobenzenesulfonate)

C30H44Cu2O8S2 — CID 173214566

IUPACdicopper bis(2-nonyl-6-oxidobenzenesulfonate)
SMILESCCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].CCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C15H24O4S.2Cu/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(16)15(13)20(17,18)19;;/h2*9,11-12,16H,2-8,10H2,1H3,(H,17,18,19);;/q;;2*+2/p-4
InChIKeyFCORNMMODLFHRD-UHFFFAOYSA-J
MW723.90 g/mol
LogP5.91
Rot. Bonds18

About dicopper bis(2-nonyl-6-oxidobenzenesulfonate)

dicopper bis(2-nonyl-6-oxidobenzenesulfonate) (PubChem CID 173214566) has the molecular formula C30H44Cu2O8S2 and a molecular weight of 723.90 g/mol. Its IUPAC name is dicopper bis(2-nonyl-6-oxidobenzenesulfonate).

Molecular Properties

Compound Namedicopper bis(2-nonyl-6-oxidobenzenesulfonate)
PubChem CID173214566
Molecular FormulaC30H44Cu2O8S2
Molecular Weight723.90 g/mol
Exact Mass722.11
IUPAC Namedicopper bis(2-nonyl-6-oxidobenzenesulfonate)
SMILESCCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].CCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C15H24O4S.2Cu/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(16)15(13)20(17,18)19;;/h2*9,11-12,16H,2-8,10H2,1H3,(H,17,18,19);;/q;;2*+2/p-4
InChIKeyFCORNMMODLFHRD-UHFFFAOYSA-J
XLogP5.91
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dicopper bis(2-nonyl-6-oxidobenzenesulfonate) 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 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
CID 87559474
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
lithium 2-octylphenolate
CID 23700762
calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
CID 101291459
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cadmium(2+);bis(2-heptylphenolate)
CID 101292517
cadmium(2+);bis(2-undecylphenolate)
CID 101292618

Frequently Asked Questions

What is the IUPAC name of dicopper bis(2-nonyl-6-oxidobenzenesulfonate)?
The IUPAC name of dicopper bis(2-nonyl-6-oxidobenzenesulfonate) (CID 173214566) is dicopper bis(2-nonyl-6-oxidobenzenesulfonate).
What is the SMILES notation for dicopper bis(2-nonyl-6-oxidobenzenesulfonate)?
The canonical SMILES for dicopper bis(2-nonyl-6-oxidobenzenesulfonate) is CCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].CCCCCCCCCc1cccc([O-])c1S(=O)(=O)[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper bis(2-nonyl-6-oxidobenzenesulfonate)?
The InChIKey is FCORNMMODLFHRD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H24O4S.2Cu/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(16)15(13)20(17,18)19;;/h2*9,11-12,16H,2-8,10H2,1H3,(H,17,18,19);;/q;;2*+2/p-4.
What are the key properties of dicopper bis(2-nonyl-6-oxidobenzenesulfonate)?
dicopper bis(2-nonyl-6-oxidobenzenesulfonate) has a molecular weight of 723.90 g/mol, XLogP of 5.91, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper bis(2-nonyl-6-oxidobenzenesulfonate) is sourced from PubChem (CID 173214566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).