methyl 2-(benzenesulfonylmethylsulfonyl)acetate

C10H12O6S2 — CID 15026753

IUPACmethyl 2-(benzenesulfonylmethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O6S2/c1-16-10(11)7-17(12,13)8-18(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyMZYFEYQTSJBFDY-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.01
Rot. Bonds5

About methyl 2-(benzenesulfonylmethylsulfonyl)acetate

methyl 2-(benzenesulfonylmethylsulfonyl)acetate (PubChem CID 15026753) has the molecular formula C10H12O6S2 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-(benzenesulfonylmethylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonylmethylsulfonyl)acetate
PubChem CID15026753
Molecular FormulaC10H12O6S2
Molecular Weight292.33 g/mol
Exact Mass292.01
IUPAC Namemethyl 2-(benzenesulfonylmethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O6S2/c1-16-10(11)7-17(12,13)8-18(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyMZYFEYQTSJBFDY-UHFFFAOYSA-N
XLogP0.01
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
2-(benzenesulfonyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 3543556
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonylmethylsulfonyl)acetate?
The IUPAC name of methyl 2-(benzenesulfonylmethylsulfonyl)acetate (CID 15026753) is methyl 2-(benzenesulfonylmethylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(benzenesulfonylmethylsulfonyl)acetate?
The canonical SMILES for methyl 2-(benzenesulfonylmethylsulfonyl)acetate is COC(=O)CS(=O)(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonylmethylsulfonyl)acetate?
The InChIKey is MZYFEYQTSJBFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S2/c1-16-10(11)7-17(12,13)8-18(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-(benzenesulfonylmethylsulfonyl)acetate?
methyl 2-(benzenesulfonylmethylsulfonyl)acetate has a molecular weight of 292.33 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonylmethylsulfonyl)acetate is sourced from PubChem (CID 15026753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).