methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate

C10H10F3NO4S — CID 68677538

IUPACmethyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO4S/c1-18-9(15)8-4-2-7(3-5-8)6-14-19(16,17)10(11,12)13/h2-5,14H,6H2,1H3
InChIKeyBTBSSMHNTPSSQL-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate

methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate (PubChem CID 68677538) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate
PubChem CID68677538
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Namemethyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO4S/c1-18-9(15)8-4-2-7(3-5-8)6-14-19(16,17)10(11,12)13/h2-5,14H,6H2,1H3
InChIKeyBTBSSMHNTPSSQL-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate (CID 68677538) is methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate?
The InChIKey is BTBSSMHNTPSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-18-9(15)8-4-2-7(3-5-8)6-14-19(16,17)10(11,12)13/h2-5,14H,6H2,1H3.
What are the key properties of methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate?
methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate has a molecular weight of 297.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(trifluoromethylsulfonylamino)methyl]benzoate is sourced from PubChem (CID 68677538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).