2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid

C8H4Cl2F3NO2S — CID 142909639

IUPAC2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NSC(F)(F)F)c1Cl
InChIInChI=1S/C8H4Cl2F3NO2S/c9-3-1-4(7(15)16)6(10)5(2-3)14-17-8(11,12)13/h1-2,14H,(H,15,16)
InChIKeyCWEJIVVJECDUAV-UHFFFAOYSA-N
MW306.09 g/mol
LogP4.27
Rot. Bonds3

About 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid

2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid (PubChem CID 142909639) has the molecular formula C8H4Cl2F3NO2S and a molecular weight of 306.09 g/mol. Its IUPAC name is 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid
PubChem CID142909639
Molecular FormulaC8H4Cl2F3NO2S
Molecular Weight306.09 g/mol
Exact Mass304.93
IUPAC Name2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NSC(F)(F)F)c1Cl
InChIInChI=1S/C8H4Cl2F3NO2S/c9-3-1-4(7(15)16)6(10)5(2-3)14-17-8(11,12)13/h1-2,14H,(H,15,16)
InChIKeyCWEJIVVJECDUAV-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloramben
CID 8630
Chloramben-methyl
CID 23714
2,5-Dichloro-3-nitrobenzoic acid
CID 6951
3-Amino-4-chlorobenzoic acid
CID 76092
5-Amino-2-chlorobenzoic acid
CID 37879
3-amino-2,5-dichlorobenzoic acid sodium salt
CID 23669615
3-Amino-2-chlorobenzoic acid
CID 459315
Chloramben-ammonium
CID 14102
3-Amino-5-chlorobenzoic acid
CID 10986726
5-Amino-2,4-dichlorobenzoic acid
CID 5200245
3-Amino-5-chloro-2-fluorobenzoic acid
CID 63023499
3-Amino-2-chloro-5-(trifluoromethyl)benzoic acid
CID 89208484

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid (CID 142909639) is 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid is O=C(O)c1cc(Cl)cc(NSC(F)(F)F)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid?
The InChIKey is CWEJIVVJECDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NO2S/c9-3-1-4(7(15)16)6(10)5(2-3)14-17-8(11,12)13/h1-2,14H,(H,15,16).
What are the key properties of 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid?
2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid has a molecular weight of 306.09 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(trifluoromethylsulfanylamino)benzoic acid is sourced from PubChem (CID 142909639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).