3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid

C4H8F3NO5S2 — CID 138395143

IUPAC3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO5S2/c5-4(6,7)15(12,13)8-2-1-3-14(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyBMBAOWBRTLODLZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.30
Rot. Bonds5

About 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid

3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid (PubChem CID 138395143) has the molecular formula C4H8F3NO5S2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid
PubChem CID138395143
Molecular FormulaC4H8F3NO5S2
Molecular Weight271.24 g/mol
Exact Mass270.98
IUPAC Name3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO5S2/c5-4(6,7)15(12,13)8-2-1-3-14(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyBMBAOWBRTLODLZ-UHFFFAOYSA-N
XLogP-0.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(trifluoromethylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid (CID 138395143) is 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is BMBAOWBRTLODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO5S2/c5-4(6,7)15(12,13)8-2-1-3-14(9,10)11/h8H,1-3H2,(H,9,10,11).
What are the key properties of 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid?
3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 271.24 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 138395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).