zinc bis(4-tert-butylbenzenesulfonate)

C20H26O6S2Zn — CID 139716478

IUPACzinc bis(4-tert-butylbenzenesulfonate)
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C10H14O3S.Zn/c2*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;/h2*4-7H,1-3H3,(H,11,12,13);/q;;+2/p-2
InChIKeyIWFFWBKZIFDBLS-UHFFFAOYSA-L
MW491.95 g/mol
LogP3.77
Rot. Bonds2

About zinc bis(4-tert-butylbenzenesulfonate)

zinc bis(4-tert-butylbenzenesulfonate) (PubChem CID 139716478) has the molecular formula C20H26O6S2Zn and a molecular weight of 491.95 g/mol. Its IUPAC name is zinc bis(4-tert-butylbenzenesulfonate).

Molecular Properties

Compound Namezinc bis(4-tert-butylbenzenesulfonate)
PubChem CID139716478
Molecular FormulaC20H26O6S2Zn
Molecular Weight491.95 g/mol
Exact Mass490.05
IUPAC Namezinc bis(4-tert-butylbenzenesulfonate)
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C10H14O3S.Zn/c2*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;/h2*4-7H,1-3H3,(H,11,12,13);/q;;+2/p-2
InChIKeyIWFFWBKZIFDBLS-UHFFFAOYSA-L
XLogP3.77
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium p-decylbenzenesulfonate
CID 23671430
(1,1'-Biphenyl)-4,4'-disulfonic acid
CID 79202
p-Dodecylbenzenesulfonic acid
CID 8485
Benzenesulfonic acid, undecyl-
CID 38222
(1,1'-Biphenyl)-4,4'-disulfonyl dichloride
CID 76950
(1,1'-Biphenyl)-4-sulfonic acid
CID 16673
4-(1-Ethyldecyl)benzenesulfonic acid
CID 29249
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
Sodium p-cumenesulfonate
CID 23679813
4-Decylbenzenesulfonic acid
CID 8812
Alkylbenzyl sulfonic acid
CID 23691965
2-Phenyldodecane-p-sulfonate
CID 16649

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-tert-butylbenzenesulfonate)?
The IUPAC name of zinc bis(4-tert-butylbenzenesulfonate) (CID 139716478) is zinc bis(4-tert-butylbenzenesulfonate).
What is the SMILES notation for zinc bis(4-tert-butylbenzenesulfonate)?
The canonical SMILES for zinc bis(4-tert-butylbenzenesulfonate) is CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.[Zn+2].
What is the InChIKey of zinc bis(4-tert-butylbenzenesulfonate)?
The InChIKey is IWFFWBKZIFDBLS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O3S.Zn/c2*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;/h2*4-7H,1-3H3,(H,11,12,13);/q;;+2/p-2.
What are the key properties of zinc bis(4-tert-butylbenzenesulfonate)?
zinc bis(4-tert-butylbenzenesulfonate) has a molecular weight of 491.95 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-tert-butylbenzenesulfonate) is sourced from PubChem (CID 139716478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).