zinc bis(2,5-dimethylbenzenesulfinate)

C16H18O4S2Zn — CID 159031464

IUPACzinc bis(2,5-dimethylbenzenesulfinate)
SMILESCc1ccc(C)c(S(=O)[O-])c1.Cc1ccc(C)c(S(=O)[O-])c1.[Zn+2]
InChIInChI=1S/2C8H10O2S.Zn/c2*1-6-3-4-7(2)8(5-6)11(9)10;/h2*3-5H,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyJUYBSQOSZYYVOG-UHFFFAOYSA-L
MW403.84 g/mol
LogP3.08
Rot. Bonds2

About zinc bis(2,5-dimethylbenzenesulfinate)

zinc bis(2,5-dimethylbenzenesulfinate) (PubChem CID 159031464) has the molecular formula C16H18O4S2Zn and a molecular weight of 403.84 g/mol. Its IUPAC name is zinc bis(2,5-dimethylbenzenesulfinate).

Molecular Properties

Compound Namezinc bis(2,5-dimethylbenzenesulfinate)
PubChem CID159031464
Molecular FormulaC16H18O4S2Zn
Molecular Weight403.84 g/mol
Exact Mass401.99
IUPAC Namezinc bis(2,5-dimethylbenzenesulfinate)
SMILESCc1ccc(C)c(S(=O)[O-])c1.Cc1ccc(C)c(S(=O)[O-])c1.[Zn+2]
InChIInChI=1S/2C8H10O2S.Zn/c2*1-6-3-4-7(2)8(5-6)11(9)10;/h2*3-5H,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyJUYBSQOSZYYVOG-UHFFFAOYSA-L
XLogP3.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,5-dimethylbenzenesulfinate
CID 3310489
2-methoxy-5-methylbenzenesulfinate
CID 20648094
1,4-dimethyl-2-(4-methylphenyl)sulfinylbenzene
CID 165348232
5-methyl-2-(trifluoromethyl)benzenesulfinate
CID 174375406
3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
CID 64657321
3-(2,5-dimethylphenyl)sulfinylbutan-2-one
CID 64636891
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
(2,5-dimethylphenyl)methanesulfinate
CID 57256835
4-fluoro-2,5-dimethylbenzenesulfinate
CID 166959828
2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
(2,4-dimethylphenyl) sulfite
CID 57159721

Frequently Asked Questions

What is the IUPAC name of zinc bis(2,5-dimethylbenzenesulfinate)?
The IUPAC name of zinc bis(2,5-dimethylbenzenesulfinate) (CID 159031464) is zinc bis(2,5-dimethylbenzenesulfinate).
What is the SMILES notation for zinc bis(2,5-dimethylbenzenesulfinate)?
The canonical SMILES for zinc bis(2,5-dimethylbenzenesulfinate) is Cc1ccc(C)c(S(=O)[O-])c1.Cc1ccc(C)c(S(=O)[O-])c1.[Zn+2].
What is the InChIKey of zinc bis(2,5-dimethylbenzenesulfinate)?
The InChIKey is JUYBSQOSZYYVOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O2S.Zn/c2*1-6-3-4-7(2)8(5-6)11(9)10;/h2*3-5H,1-2H3,(H,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(2,5-dimethylbenzenesulfinate)?
zinc bis(2,5-dimethylbenzenesulfinate) has a molecular weight of 403.84 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2,5-dimethylbenzenesulfinate) is sourced from PubChem (CID 159031464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).