2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid

C13H8Cl2F3NO4S — CID 15285829

IUPAC2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid
SMILESNc1cc(C(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C13H8Cl2F3NO4S/c14-7-4-11(12(5-8(7)15)24(20,21)22)23-10-2-1-6(3-9(10)19)13(16,17)18/h1-5H,19H2,(H,20,21,22)
InChIKeyNORYGGNDZGVBFY-UHFFFAOYSA-N
MW402.18 g/mol
LogP4.63
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid

2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid (PubChem CID 15285829) has the molecular formula C13H8Cl2F3NO4S and a molecular weight of 402.18 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid
PubChem CID15285829
Molecular FormulaC13H8Cl2F3NO4S
Molecular Weight402.18 g/mol
Exact Mass400.95
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid
SMILESNc1cc(C(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C13H8Cl2F3NO4S/c14-7-4-11(12(5-8(7)15)24(20,21)22)23-10-2-1-6(3-9(10)19)13(16,17)18/h1-5H,19H2,(H,20,21,22)
InChIKeyNORYGGNDZGVBFY-UHFFFAOYSA-N
XLogP4.63
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid (CID 15285829) is 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid is Nc1cc(C(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid?
The InChIKey is NORYGGNDZGVBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO4S/c14-7-4-11(12(5-8(7)15)24(20,21)22)23-10-2-1-6(3-9(10)19)13(16,17)18/h1-5H,19H2,(H,20,21,22).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid?
2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid has a molecular weight of 402.18 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenoxy]-4,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 15285829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).