methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate

C11H10FNO4S — CID 107120019

IUPACmethyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C11H10FNO4S/c1-17-10(14)7-18(15,16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3
InChIKeyUPVZKUTXBYBOLJ-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate

methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate (PubChem CID 107120019) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
PubChem CID107120019
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Namemethyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C11H10FNO4S/c1-17-10(14)7-18(15,16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3
InChIKeyUPVZKUTXBYBOLJ-UHFFFAOYSA-N
XLogP0.79
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776668
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
2-fluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 107119999
methyl 3-cyano-2-fluorobenzoate
CID 91882344
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate (CID 107120019) is methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1cccc(C#N)c1F.
What is the InChIKey of methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate?
The InChIKey is UPVZKUTXBYBOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c1-17-10(14)7-18(15,16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3.
What are the key properties of methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate?
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate has a molecular weight of 271.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 107120019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).