2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate

C17H18FNO4S — CID 91464018

IUPAC2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate
SMILESC=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-13(19-22-11-12-23-24(2,20)21)14-3-5-15(6-4-14)16-7-9-17(18)10-8-16/h3-10,19H,1,11-12H2,2H3
InChIKeyFJWIGFWXOSVMRB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.96
Rot. Bonds8

About 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate

2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate (PubChem CID 91464018) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate
PubChem CID91464018
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate
SMILESC=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-13(19-22-11-12-23-24(2,20)21)14-3-5-15(6-4-14)16-7-9-17(18)10-8-16/h3-10,19H,1,11-12H2,2H3
InChIKeyFJWIGFWXOSVMRB-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(1-phenylethenylamino)oxyethyl methanesulfonate
CID 91310018
N'-[1-(4-fluorophenyl)ethenyl]methanesulfonohydrazide
CID 2245502
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
1-(4-fluorophenyl)ethenylhydrazine
CID 70318668
1-[4-(4-fluorophenyl)phenyl]ethenol
CID 143634078
3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate
CID 89322922
3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate
CID 89322891
1-fluoro-4-(4-fluorophenyl)benzene;formaldehyde
CID 175463820
1-[4-(4-fluorophenyl)phenyl]-2-methoxyethanone
CID 146011430
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
4-methylpentyl 4-fluorobenzoate
CID 579315
N-[fluoro(methoxy)methyl]-1-(4-fluorophenyl)ethenamine
CID 154961784

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate?
The IUPAC name of 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate (CID 91464018) is 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate?
The canonical SMILES for 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate is C=C(NOCCOS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate?
The InChIKey is FJWIGFWXOSVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-13(19-22-11-12-23-24(2,20)21)14-3-5-15(6-4-14)16-7-9-17(18)10-8-16/h3-10,19H,1,11-12H2,2H3.
What are the key properties of 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate?
2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate has a molecular weight of 351.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate is sourced from PubChem (CID 91464018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).