3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate

C7H10F3NO5S — CID 87614581

IUPAC3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate
SMILESCC(=O)NCCCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-5(12)11-3-2-4-17(14,15)16-6(13)7(8,9)10/h2-4H2,1H3,(H,11,12)
InChIKeyHONBBJLQIJFXCZ-UHFFFAOYSA-N
MW277.22 g/mol
LogP-0.05
Rot. Bonds5

About 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate

3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 87614581) has the molecular formula C7H10F3NO5S and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate
PubChem CID87614581
Molecular FormulaC7H10F3NO5S
Molecular Weight277.22 g/mol
Exact Mass277.02
IUPAC Name3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate
SMILESCC(=O)NCCCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-5(12)11-3-2-4-17(14,15)16-6(13)7(8,9)10/h2-4H2,1H3,(H,11,12)
InChIKeyHONBBJLQIJFXCZ-UHFFFAOYSA-N
XLogP-0.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate (CID 87614581) is 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate is CC(=O)NCCCS(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is HONBBJLQIJFXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5S/c1-5(12)11-3-2-4-17(14,15)16-6(13)7(8,9)10/h2-4H2,1H3,(H,11,12).
What are the key properties of 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate?
3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 277.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87614581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).