N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide

C7H5ClF3NO2S — CID 13118592

IUPACN-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO2S/c8-5-2-1-3-6(4-5)12-15(13,14)7(9,10)11/h1-4,12H
InChIKeyMXLHOBVHWWPJNL-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.60
Rot. Bonds2

About N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide

N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 13118592) has the molecular formula C7H5ClF3NO2S and a molecular weight of 259.64 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID13118592
Molecular FormulaC7H5ClF3NO2S
Molecular Weight259.64 g/mol
Exact Mass258.97
IUPAC NameN-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO2S/c8-5-2-1-3-6(4-5)12-15(13,14)7(9,10)11/h1-4,12H
InChIKeyMXLHOBVHWWPJNL-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide (CID 13118592) is N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MXLHOBVHWWPJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2S/c8-5-2-1-3-6(4-5)12-15(13,14)7(9,10)11/h1-4,12H.
What are the key properties of N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide?
N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 259.64 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 13118592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).