5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid

C14H10F6N2O3S — CID 87764572

IUPAC5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESNc1ccc(-c2cc(C(F)(F)F)c(N)cc2S(=O)(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O3S/c15-13(16,17)8-3-6(1-2-10(8)21)7-4-9(14(18,19)20)11(22)5-12(7)26(23,24)25/h1-5H,21-22H2,(H,23,24,25)
InChIKeyONYLQAKQXYUAOU-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.80
Rot. Bonds2

About 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid

5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87764572) has the molecular formula C14H10F6N2O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID87764572
Molecular FormulaC14H10F6N2O3S
Molecular Weight400.30 g/mol
Exact Mass400.03
IUPAC Name5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESNc1ccc(-c2cc(C(F)(F)F)c(N)cc2S(=O)(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O3S/c15-13(16,17)8-3-6(1-2-10(8)21)7-4-9(14(18,19)20)11(22)5-12(7)26(23,24)25/h1-5H,21-22H2,(H,23,24,25)
InChIKeyONYLQAKQXYUAOU-UHFFFAOYSA-N
XLogP3.80
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.80
H-Bond Donors ≤ 53
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 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid (CID 87764572) is 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid is Nc1ccc(-c2cc(C(F)(F)F)c(N)cc2S(=O)(=O)O)cc1C(F)(F)F.
What is the InChIKey of 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is ONYLQAKQXYUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O3S/c15-13(16,17)8-3-6(1-2-10(8)21)7-4-9(14(18,19)20)11(22)5-12(7)26(23,24)25/h1-5H,21-22H2,(H,23,24,25).
What are the key properties of 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 400.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87764572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).