5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline

C13H9ClF3NO2S — CID 57430816

IUPAC5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline
SMILESNc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c14-8-2-1-3-9(6-8)21(19,20)10-4-5-11(12(18)7-10)13(15,16)17/h1-7H,18H2
InChIKeyYLRKMWQQZCOXQN-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.77
Rot. Bonds2

About 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline

5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline (PubChem CID 57430816) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline
PubChem CID57430816
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Name5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline
SMILESNc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c14-8-2-1-3-9(6-8)21(19,20)10-4-5-11(12(18)7-10)13(15,16)17/h1-7H,18H2
InChIKeyYLRKMWQQZCOXQN-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline (CID 57430816) is 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline is Nc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is YLRKMWQQZCOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-8-2-1-3-9(6-8)21(19,20)10-4-5-11(12(18)7-10)13(15,16)17/h1-7H,18H2.
What are the key properties of 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline?
5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 335.73 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 57430816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).