5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline

C9H9ClF3NO3S — CID 81174732

IUPAC5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C9H9ClF3NO3S/c10-6-1-2-8(7(14)5-6)18(15,16)4-3-17-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyYWWRDSRGTSNNKP-UHFFFAOYSA-N
MW303.69 g/mol
LogP2.23
Rot. Bonds4

About 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline

5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline (PubChem CID 81174732) has the molecular formula C9H9ClF3NO3S and a molecular weight of 303.69 g/mol. Its IUPAC name is 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
PubChem CID81174732
Molecular FormulaC9H9ClF3NO3S
Molecular Weight303.69 g/mol
Exact Mass302.99
IUPAC Name5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C9H9ClF3NO3S/c10-6-1-2-8(7(14)5-6)18(15,16)4-3-17-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyYWWRDSRGTSNNKP-UHFFFAOYSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]aniline
CID 2778591
US9663460, Example 63
CID 57377342
N-[5-chloro-2-(methylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 57378876
N-[5-chloro-2-(methylsulfinyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 57378877
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-2-fluorobenzenesulfonamide
CID 57378996
[5-Chloro-2-(propylsulfonyl)phenyl]amine
CID 5298560
Benzenamine, 5-chloro-2-(methylsulfonyl)-
CID 120138
N-[5-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanesulfonamide
CID 40249918
5-Chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 28377537
3-Chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline
CID 54594489
3-Chloro-4-(2-methoxyethanesulfonyl)aniline
CID 81182388
p-Chlorobenzene sulfonylaniline
CID 19768137

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline (CID 81174732) is 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline is Nc1cc(Cl)ccc1S(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The InChIKey is YWWRDSRGTSNNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO3S/c10-6-1-2-8(7(14)5-6)18(15,16)4-3-17-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline has a molecular weight of 303.69 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81174732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).