2-amino-6-(trifluoromethyl)benzenesulfonic acid

C7H6F3NO3S — CID 23216666

IUPAC2-amino-6-(trifluoromethyl)benzenesulfonic acid
SMILESNc1cccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C7H6F3NO3S/c8-7(9,10)4-2-1-3-5(11)6(4)15(12,13)14/h1-3H,11H2,(H,12,13,14)
InChIKeyHCWNDUFWPLNWOO-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.53
Rot. Bonds1

About 2-amino-6-(trifluoromethyl)benzenesulfonic acid

2-amino-6-(trifluoromethyl)benzenesulfonic acid (PubChem CID 23216666) has the molecular formula C7H6F3NO3S and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-amino-6-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-6-(trifluoromethyl)benzenesulfonic acid
PubChem CID23216666
Molecular FormulaC7H6F3NO3S
Molecular Weight241.19 g/mol
Exact Mass241.00
IUPAC Name2-amino-6-(trifluoromethyl)benzenesulfonic acid
SMILESNc1cccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C7H6F3NO3S/c8-7(9,10)4-2-1-3-5(11)6(4)15(12,13)14/h1-3H,11H2,(H,12,13,14)
InChIKeyHCWNDUFWPLNWOO-UHFFFAOYSA-N
XLogP1.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-6-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-amino-6-(trifluoromethyl)benzenesulfonic acid (CID 23216666) is 2-amino-6-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-6-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-6-(trifluoromethyl)benzenesulfonic acid is Nc1cccc(C(F)(F)F)c1S(=O)(=O)O.
What is the InChIKey of 2-amino-6-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is HCWNDUFWPLNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO3S/c8-7(9,10)4-2-1-3-5(11)6(4)15(12,13)14/h1-3H,11H2,(H,12,13,14).
What are the key properties of 2-amino-6-(trifluoromethyl)benzenesulfonic acid?
2-amino-6-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 241.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 23216666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).