cadmium(2+);bis(2-dodecylbenzenesulfonate)

C36H58CdO6S2 — CID 21149419

IUPACcadmium(2+);bis(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Cd+2]
InChIInChI=1S/2C18H30O3S.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;+2/p-2
InChIKeyGKNATLRKQMQIFQ-UHFFFAOYSA-L
MW763.40 g/mol
LogP10.11
Rot. Bonds24

About cadmium(2+);bis(2-dodecylbenzenesulfonate)

cadmium(2+);bis(2-dodecylbenzenesulfonate) (PubChem CID 21149419) has the molecular formula C36H58CdO6S2 and a molecular weight of 763.40 g/mol. Its IUPAC name is cadmium(2+);bis(2-dodecylbenzenesulfonate).

Molecular Properties

Compound Namecadmium(2+);bis(2-dodecylbenzenesulfonate)
PubChem CID21149419
Molecular FormulaC36H58CdO6S2
Molecular Weight763.40 g/mol
Exact Mass764.27
IUPAC Namecadmium(2+);bis(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Cd+2]
InChIInChI=1S/2C18H30O3S.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;+2/p-2
InChIKeyGKNATLRKQMQIFQ-UHFFFAOYSA-L
XLogP10.11
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.40
LogP ≤ 510.11
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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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-dodecylbenzenesulfonate)?
The IUPAC name of cadmium(2+);bis(2-dodecylbenzenesulfonate) (CID 21149419) is cadmium(2+);bis(2-dodecylbenzenesulfonate).
What is the SMILES notation for cadmium(2+);bis(2-dodecylbenzenesulfonate)?
The canonical SMILES for cadmium(2+);bis(2-dodecylbenzenesulfonate) is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Cd+2].
What is the InChIKey of cadmium(2+);bis(2-dodecylbenzenesulfonate)?
The InChIKey is GKNATLRKQMQIFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H30O3S.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-dodecylbenzenesulfonate)?
cadmium(2+);bis(2-dodecylbenzenesulfonate) has a molecular weight of 763.40 g/mol, XLogP of 10.11, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-dodecylbenzenesulfonate) is sourced from PubChem (CID 21149419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).