2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate

C9H10F3NO3S — CID 46221687

IUPAC2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate
SMILESNc1cccc(CS(=O)(=O)OCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)6-16-17(14,15)5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2
InChIKeyWBXFPXPZNGJGOA-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.68
Rot. Bonds4

About 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate

2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate (PubChem CID 46221687) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate
PubChem CID46221687
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate
SMILESNc1cccc(CS(=O)(=O)OCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)6-16-17(14,15)5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2
InChIKeyWBXFPXPZNGJGOA-UHFFFAOYSA-N
XLogP1.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate (CID 46221687) is 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate is Nc1cccc(CS(=O)(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate?
The InChIKey is WBXFPXPZNGJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c10-9(11,12)6-16-17(14,15)5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2.
What are the key properties of 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate?
2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate has a molecular weight of 269.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3-aminophenyl)methanesulfonate is sourced from PubChem (CID 46221687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).