methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate

C13H18O6S2 — CID 115461314

IUPACmethyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18O6S2/c1-19-13(14)9-11-5-3-4-6-12(11)10-21(17,18)8-7-20(2,15)16/h3-6H,7-10H2,1-2H3
InChIKeyKXVRNGKMPHRSRH-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.36
Rot. Bonds7

About methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate

methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate (PubChem CID 115461314) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
PubChem CID115461314
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC Namemethyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18O6S2/c1-19-13(14)9-11-5-3-4-6-12(11)10-21(17,18)8-7-20(2,15)16/h3-6H,7-10H2,1-2H3
InChIKeyKXVRNGKMPHRSRH-UHFFFAOYSA-N
XLogP0.36
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate (CID 115461314) is methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate is COC(=O)Cc1ccccc1CS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate?
The InChIKey is KXVRNGKMPHRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S2/c1-19-13(14)9-11-5-3-4-6-12(11)10-21(17,18)8-7-20(2,15)16/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate?
methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate has a molecular weight of 334.42 g/mol, XLogP of 0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate is sourced from PubChem (CID 115461314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).