zinc bis(4-undecylbenzenesulfonate)

C34H54O6S2Zn — CID 101317785

IUPACzinc bis(4-undecylbenzenesulfonate)
SMILESCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C17H28O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20;/h2*12-15H,2-11H2,1H3,(H,18,19,20);/q;;+2/p-2
InChIKeyILTTUEZIGHUSFR-UHFFFAOYSA-L
MW688.32 g/mol
LogP9.33
Rot. Bonds22

About zinc bis(4-undecylbenzenesulfonate)

zinc bis(4-undecylbenzenesulfonate) (PubChem CID 101317785) has the molecular formula C34H54O6S2Zn and a molecular weight of 688.32 g/mol. Its IUPAC name is zinc bis(4-undecylbenzenesulfonate).

Molecular Properties

Compound Namezinc bis(4-undecylbenzenesulfonate)
PubChem CID101317785
Molecular FormulaC34H54O6S2Zn
Molecular Weight688.32 g/mol
Exact Mass686.27
IUPAC Namezinc bis(4-undecylbenzenesulfonate)
SMILESCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C17H28O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20;/h2*12-15H,2-11H2,1H3,(H,18,19,20);/q;;+2/p-2
InChIKeyILTTUEZIGHUSFR-UHFFFAOYSA-L
XLogP9.33
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.32
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-undecylbenzenesulfonate)?
The IUPAC name of zinc bis(4-undecylbenzenesulfonate) (CID 101317785) is zinc bis(4-undecylbenzenesulfonate).
What is the SMILES notation for zinc bis(4-undecylbenzenesulfonate)?
The canonical SMILES for zinc bis(4-undecylbenzenesulfonate) is CCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Zn+2].
What is the InChIKey of zinc bis(4-undecylbenzenesulfonate)?
The InChIKey is ILTTUEZIGHUSFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H28O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20;/h2*12-15H,2-11H2,1H3,(H,18,19,20);/q;;+2/p-2.
What are the key properties of zinc bis(4-undecylbenzenesulfonate)?
zinc bis(4-undecylbenzenesulfonate) has a molecular weight of 688.32 g/mol, XLogP of 9.33, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-undecylbenzenesulfonate) is sourced from PubChem (CID 101317785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).