2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide

C4H4F3NO3S — CID 141348905

IUPAC2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C=S(=O)=O)NCC(F)(F)F
InChIInChI=1S/C4H4F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1H,2H2,(H,8,9)
InChIKeyPWNKDXZUIOVGME-UHFFFAOYSA-N
MW203.14 g/mol
LogP-0.65
Rot. Bonds2

About 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide

2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 141348905) has the molecular formula C4H4F3NO3S and a molecular weight of 203.14 g/mol. Its IUPAC name is 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID141348905
Molecular FormulaC4H4F3NO3S
Molecular Weight203.14 g/mol
Exact Mass202.99
IUPAC Name2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C=S(=O)=O)NCC(F)(F)F
InChIInChI=1S/C4H4F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1H,2H2,(H,8,9)
InChIKeyPWNKDXZUIOVGME-UHFFFAOYSA-N
XLogP-0.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide (CID 141348905) is 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(C=S(=O)=O)NCC(F)(F)F.
What is the InChIKey of 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PWNKDXZUIOVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1H,2H2,(H,8,9).
What are the key properties of 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 203.14 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 141348905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).