2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C11H12F3NO5S — CID 129061908

IUPAC2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(CNc1ccccc1)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)9(7-21(17,18)19)20-10(16)6-15-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,17,18,19)
InChIKeyXDCQUFDLPKKHBV-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.46
Rot. Bonds6

About 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061908) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061908
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(CNc1ccccc1)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)9(7-21(17,18)19)20-10(16)6-15-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,17,18,19)
InChIKeyXDCQUFDLPKKHBV-UHFFFAOYSA-N
XLogP1.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061908) is 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(CNc1ccccc1)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is XDCQUFDLPKKHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)9(7-21(17,18)19)20-10(16)6-15-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,17,18,19).
What are the key properties of 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 327.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilinoacetyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).