3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid

C5H10F3NO3S — CID 11708359

IUPAC3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)4-9-2-1-3-13(10,11)12/h9H,1-4H2,(H,10,11,12)
InChIKeyXBMIMUQQZVQFDA-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.42
Rot. Bonds5

About 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid

3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid (PubChem CID 11708359) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
PubChem CID11708359
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Name3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)4-9-2-1-3-13(10,11)12/h9H,1-4H2,(H,10,11,12)
InChIKeyXBMIMUQQZVQFDA-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid (CID 11708359) is 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The InChIKey is XBMIMUQQZVQFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO3S/c6-5(7,8)4-9-2-1-3-13(10,11)12/h9H,1-4H2,(H,10,11,12).
What are the key properties of 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid has a molecular weight of 221.20 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11708359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).