2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate

C11H10F2NO4S- — CID 154615113

IUPAC2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESC=Cc1ccc(CNC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H11F2NO4S/c1-2-8-3-5-9(6-4-8)7-14-10(15)11(12,13)19(16,17)18/h2-6H,1,7H2,(H,14,15)(H,16,17,18)/p-1
InChIKeyWQPYURXSZSYLLJ-UHFFFAOYSA-M
MW290.27 g/mol
LogP1.08
Rot. Bonds5

About 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate

2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 154615113) has the molecular formula C11H10F2NO4S- and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID154615113
Molecular FormulaC11H10F2NO4S-
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESC=Cc1ccc(CNC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H11F2NO4S/c1-2-8-3-5-9(6-4-8)7-14-10(15)11(12,13)19(16,17)18/h2-6H,1,7H2,(H,14,15)(H,16,17,18)/p-1
InChIKeyWQPYURXSZSYLLJ-UHFFFAOYSA-M
XLogP1.08
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615117
N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
CID 59550018
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
(4-ethenylphenyl)-difluoromethanesulfonate
CID 59554748
carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate
CID 159575348
(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 101030208
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
CID 71406708
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
(2S,3S,4R,5R)-N-[(4-ethenylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 101019303
methyl 2-[(4-ethenylphenyl)sulfonylsulfamoyl]-2,2-difluoroacetate
CID 118906553
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate (CID 154615113) is 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate is C=Cc1ccc(CNC(=O)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is WQPYURXSZSYLLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F2NO4S/c1-2-8-3-5-9(6-4-8)7-14-10(15)11(12,13)19(16,17)18/h2-6H,1,7H2,(H,14,15)(H,16,17,18)/p-1.
What are the key properties of 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate?
2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 290.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 154615113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).