zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)

C56H86O6S2Zn — CID 101310010

IUPACzinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.CCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.[Zn+2]
InChIInChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-28(32(29,30)31)27(26)23-25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyYWTLMBVTMFAJJE-UHFFFAOYSA-L
MW984.82 g/mol
LogP16.66
Rot. Bonds34

About zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)

zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate) (PubChem CID 101310010) has the molecular formula C56H86O6S2Zn and a molecular weight of 984.82 g/mol. Its IUPAC name is zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namezinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
PubChem CID101310010
Molecular FormulaC56H86O6S2Zn
Molecular Weight984.82 g/mol
Exact Mass982.52
IUPAC Namezinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.CCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.[Zn+2]
InChIInChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-28(32(29,30)31)27(26)23-25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyYWTLMBVTMFAJJE-UHFFFAOYSA-L
XLogP16.66
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.82
LogP ≤ 516.66
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

potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395

Frequently Asked Questions

What is the IUPAC name of zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate) (CID 101310010) is zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.CCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCCC.[Zn+2].
What is the InChIKey of zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)?
The InChIKey is YWTLMBVTMFAJJE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-28(32(29,30)31)27(26)23-25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)?
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate) has a molecular weight of 984.82 g/mol, XLogP of 16.66, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101310010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).