[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate

C13H14FNO6S — CID 102021540

IUPAC[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\COC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO6S/c1-10(16)20-8-2-3-9-21-13(17)15-22(18,19)12-6-4-11(14)5-7-12/h2-7H,8-9H2,1H3,(H,15,17)/b3-2-
InChIKeyADVPLSPTDQEKJJ-IHWYPQMZSA-N
MW331.32 g/mol
LogP1.36
Rot. Bonds6

About [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate

[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate (PubChem CID 102021540) has the molecular formula C13H14FNO6S and a molecular weight of 331.32 g/mol. Its IUPAC name is [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate
PubChem CID102021540
Molecular FormulaC13H14FNO6S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\COC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO6S/c1-10(16)20-8-2-3-9-21-13(17)15-22(18,19)12-6-4-11(14)5-7-12/h2-7H,8-9H2,1H3,(H,15,17)/b3-2-
InChIKeyADVPLSPTDQEKJJ-IHWYPQMZSA-N
XLogP1.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
2-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonylacetamide
CID 56683687
4-fluoro-N-prop-1-en-2-ylbenzenesulfonamide
CID 175173681
N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 47268952
N-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)acetamide
CID 56673721
5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497
methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71878003
N-[4-(acetylsulfamoyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 3379076
potassium methyl N-(4-aminophenyl)sulfonylcarbamate
CID 20981828
2-(4-fluorophenoxy)-N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 87011295

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate?
The IUPAC name of [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate (CID 102021540) is [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate is CC(=O)OC/C=C\COC(=O)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate?
The InChIKey is ADVPLSPTDQEKJJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H14FNO6S/c1-10(16)20-8-2-3-9-21-13(17)15-22(18,19)12-6-4-11(14)5-7-12/h2-7H,8-9H2,1H3,(H,15,17)/b3-2-.
What are the key properties of [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate?
[(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate has a molecular weight of 331.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(4-fluorophenyl)sulfonylcarbamoyloxy]but-2-enyl] acetate is sourced from PubChem (CID 102021540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).