methyl 4-methylbenzenesulfonate;zinc

C8H10O3SZn — CID 174756808

IUPACmethyl 4-methylbenzenesulfonate;zinc
SMILESCOS(=O)(=O)c1ccc(C)cc1.[Zn]
InChIInChI=1S/C8H10O3S.Zn/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;
InChIKeySJKDXAARJJILBH-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.33
Rot. Bonds2

About methyl 4-methylbenzenesulfonate;zinc

methyl 4-methylbenzenesulfonate;zinc (PubChem CID 174756808) has the molecular formula C8H10O3SZn and a molecular weight of 251.62 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;zinc.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;zinc
PubChem CID174756808
Molecular FormulaC8H10O3SZn
Molecular Weight251.62 g/mol
Exact Mass249.96
IUPAC Namemethyl 4-methylbenzenesulfonate;zinc
SMILESCOS(=O)(=O)c1ccc(C)cc1.[Zn]
InChIInChI=1S/C8H10O3S.Zn/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;
InChIKeySJKDXAARJJILBH-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;zinc?
The IUPAC name of methyl 4-methylbenzenesulfonate;zinc (CID 174756808) is methyl 4-methylbenzenesulfonate;zinc.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;zinc?
The canonical SMILES for methyl 4-methylbenzenesulfonate;zinc is COS(=O)(=O)c1ccc(C)cc1.[Zn].
What is the InChIKey of methyl 4-methylbenzenesulfonate;zinc?
The InChIKey is SJKDXAARJJILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.Zn/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;.
What are the key properties of methyl 4-methylbenzenesulfonate;zinc?
methyl 4-methylbenzenesulfonate;zinc has a molecular weight of 251.62 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;zinc is sourced from PubChem (CID 174756808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).