(2-amino-3-methylphenyl) trifluoromethanesulfonate

C8H8F3NO3S — CID 91659005

IUPAC(2-amino-3-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1N
InChIInChI=1S/C8H8F3NO3S/c1-5-3-2-4-6(7(5)12)15-16(13,14)8(9,10)11/h2-4H,12H2,1H3
InChIKeyAJDLUZWNMXCSLE-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.81
Rot. Bonds2

About (2-amino-3-methylphenyl) trifluoromethanesulfonate

(2-amino-3-methylphenyl) trifluoromethanesulfonate (PubChem CID 91659005) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is (2-amino-3-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-amino-3-methylphenyl) trifluoromethanesulfonate
PubChem CID91659005
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name(2-amino-3-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1N
InChIInChI=1S/C8H8F3NO3S/c1-5-3-2-4-6(7(5)12)15-16(13,14)8(9,10)11/h2-4H,12H2,1H3
InChIKeyAJDLUZWNMXCSLE-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-amino-3-methylphenyl) trifluoromethanesulfonate (CID 91659005) is (2-amino-3-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-amino-3-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-amino-3-methylphenyl) trifluoromethanesulfonate is Cc1cccc(OS(=O)(=O)C(F)(F)F)c1N.
What is the InChIKey of (2-amino-3-methylphenyl) trifluoromethanesulfonate?
The InChIKey is AJDLUZWNMXCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c1-5-3-2-4-6(7(5)12)15-16(13,14)8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of (2-amino-3-methylphenyl) trifluoromethanesulfonate?
(2-amino-3-methylphenyl) trifluoromethanesulfonate has a molecular weight of 255.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91659005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).