7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H8F3NO6S2 — CID 88797898

IUPAC7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCOS(=O)(=O)C(F)(F)F)SC2CC(=O)N12
InChIInChI=1S/C9H8F3NO6S2/c10-9(11,12)21(17,18)19-2-1-4-7(8(15)16)13-5(14)3-6(13)20-4/h6H,1-3H2,(H,15,16)
InChIKeyGOIVGQPTQBHXNF-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.84
Rot. Bonds5

About 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88797898) has the molecular formula C9H8F3NO6S2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88797898
Molecular FormulaC9H8F3NO6S2
Molecular Weight347.29 g/mol
Exact Mass346.97
IUPAC Name7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCOS(=O)(=O)C(F)(F)F)SC2CC(=O)N12
InChIInChI=1S/C9H8F3NO6S2/c10-9(11,12)21(17,18)19-2-1-4-7(8(15)16)13-5(14)3-6(13)20-4/h6H,1-3H2,(H,15,16)
InChIKeyGOIVGQPTQBHXNF-UHFFFAOYSA-N
XLogP0.84
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959
3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70611318
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22816248
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797043
(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88777462
(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88773951
(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154521081
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528

Frequently Asked Questions

What is the IUPAC name of 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88797898) is 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(CCOS(=O)(=O)C(F)(F)F)SC2CC(=O)N12.
What is the InChIKey of 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GOIVGQPTQBHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO6S2/c10-9(11,12)21(17,18)19-2-1-4-7(8(15)16)13-5(14)3-6(13)20-4/h6H,1-3H2,(H,15,16).
What are the key properties of 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88797898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).