[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate

C15H12FNO5S — CID 175271068

IUPAC[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C15H12FNO5S/c16-12-4-8-14(9-5-12)23(20,21)22-13-6-1-11(2-7-13)3-10-15(18)17-19/h1-10,19H,(H,17,18)
InChIKeyCGYOLYWGTZKMRZ-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.11
Rot. Bonds5

About [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate

[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 175271068) has the molecular formula C15H12FNO5S and a molecular weight of 337.33 g/mol. Its IUPAC name is [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID175271068
Molecular FormulaC15H12FNO5S
Molecular Weight337.33 g/mol
Exact Mass337.04
IUPAC Name[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C15H12FNO5S/c16-12-4-8-14(9-5-12)23(20,21)22-13-6-1-11(2-7-13)3-10-15(18)17-19/h1-10,19H,(H,17,18)
InChIKeyCGYOLYWGTZKMRZ-UHFFFAOYSA-N
XLogP2.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
CID 175271085
3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239
[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5180530
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
CID 175599093
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
CID 154719607
3-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4105329
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-[4-[[(4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 155155573
3-[3-[fluoro-(4-fluorophenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 173039541
N-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonyloxyphenyl]methanimine oxide
CID 46892357
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate (CID 175271068) is [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate is O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)NO.
What is the InChIKey of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is CGYOLYWGTZKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5S/c16-12-4-8-14(9-5-12)23(20,21)22-13-6-1-11(2-7-13)3-10-15(18)17-19/h1-10,19H,(H,17,18).
What are the key properties of [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate?
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 337.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 175271068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).