methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate

C10H9ClF3NO4S — CID 71154701

IUPACmethyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3NO4S/c1-19-9(16)5-6-4-7(11)2-3-8(6)15-20(17,18)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyRYKYWRQTPNTYAW-UHFFFAOYSA-N
MW331.70 g/mol
LogP2.32
Rot. Bonds4

About methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate

methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate (PubChem CID 71154701) has the molecular formula C10H9ClF3NO4S and a molecular weight of 331.70 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate
PubChem CID71154701
Molecular FormulaC10H9ClF3NO4S
Molecular Weight331.70 g/mol
Exact Mass330.99
IUPAC Namemethyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3NO4S/c1-19-9(16)5-6-4-7(11)2-3-8(6)15-20(17,18)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyRYKYWRQTPNTYAW-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate?
The IUPAC name of methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate (CID 71154701) is methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate is COC(=O)Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate?
The InChIKey is RYKYWRQTPNTYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4S/c1-19-9(16)5-6-4-7(11)2-3-8(6)15-20(17,18)10(12,13)14/h2-4,15H,5H2,1H3.
What are the key properties of methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate?
methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate has a molecular weight of 331.70 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-(trifluoromethylsulfonylamino)phenyl]acetate is sourced from PubChem (CID 71154701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).