3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid

C7H12F3NO6S — CID 87614580

IUPAC3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO4S.C2HF3O2/c1-5(7)6-3-2-4-11(8,9)10;3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7)(H,8,9,10);(H,6,7)
InChIKeyCENFZCSGJIDBSC-UHFFFAOYSA-N
MW295.24 g/mol
LogP0.03
Rot. Bonds4

About 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid

3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 87614580) has the molecular formula C7H12F3NO6S and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID87614580
Molecular FormulaC7H12F3NO6S
Molecular Weight295.24 g/mol
Exact Mass295.03
IUPAC Name3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO4S.C2HF3O2/c1-5(7)6-3-2-4-11(8,9)10;3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7)(H,8,9,10);(H,6,7)
InChIKeyCENFZCSGJIDBSC-UHFFFAOYSA-N
XLogP0.03
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
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-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid (CID 87614580) is 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid is CC(=O)NCCCS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CENFZCSGJIDBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S.C2HF3O2/c1-5(7)6-3-2-4-11(8,9)10;3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7)(H,8,9,10);(H,6,7).
What are the key properties of 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 295.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87614580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).