2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium

C11H9F3NO5S+ — CID 162574430

IUPAC2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium
SMILESO=C(OCC#[N+]C(F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H8F3NO5S/c12-10(11(13,14)21(17,18)19)15-6-7-20-9(16)8-4-2-1-3-5-8/h1-5,10H,7H2/p+1
InChIKeyNZUAXVAKCRALMM-UHFFFAOYSA-O
MW324.26 g/mol
LogP1.95
Rot. Bonds4

About 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium

2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium (PubChem CID 162574430) has the molecular formula C11H9F3NO5S+ and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium.

Molecular Properties

Compound Name2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium
PubChem CID162574430
Molecular FormulaC11H9F3NO5S+
Molecular Weight324.26 g/mol
Exact Mass324.01
IUPAC Name2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium
SMILESO=C(OCC#[N+]C(F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H8F3NO5S/c12-10(11(13,14)21(17,18)19)15-6-7-20-9(16)8-4-2-1-3-5-8/h1-5,10H,7H2/p+1
InChIKeyNZUAXVAKCRALMM-UHFFFAOYSA-O
XLogP1.95
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium 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

2,2,2-trihydroxyethyl benzoate
CID 150026963
1,5-dibenzoyloxypentane-2,4-disulfonic acid
CID 123963465
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
trifluoromethylsulfonyl benzoate
CID 11064956
amino(benzoyloxy)methanesulfonic acid
CID 174309233
[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
CID 14215223
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
difluoromethylsulfonyl benzoate
CID 172735189
(4,4,4-trifluoro-2-oxobutyl) benzoate
CID 132573578

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium?
The IUPAC name of 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium (CID 162574430) is 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium.
What is the SMILES notation for 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium?
The canonical SMILES for 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium is O=C(OCC#[N+]C(F)C(F)(F)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium?
The InChIKey is NZUAXVAKCRALMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8F3NO5S/c12-10(11(13,14)21(17,18)19)15-6-7-20-9(16)8-4-2-1-3-5-8/h1-5,10H,7H2/p+1.
What are the key properties of 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium?
2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium has a molecular weight of 324.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium is sourced from PubChem (CID 162574430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).