methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate

C10H9F3O4S — CID 71932078

IUPACmethyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c1-17-9(14)7-3-2-4-8(5-7)18(15,16)6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyNZSRXIIHXZLZND-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate

methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate (PubChem CID 71932078) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
PubChem CID71932078
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Namemethyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c1-17-9(14)7-3-2-4-8(5-7)18(15,16)6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyNZSRXIIHXZLZND-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-methylsulfonylbenzoate
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sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
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methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
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CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
CID 25331588
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate (CID 71932078) is methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate is COC(=O)c1cccc(S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate?
The InChIKey is NZSRXIIHXZLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-17-9(14)7-3-2-4-8(5-7)18(15,16)6-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate?
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate has a molecular weight of 282.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate is sourced from PubChem (CID 71932078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).