2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

C12H12F2NO5S- — CID 154615117

IUPAC2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESC=Cc1ccc(OCCNC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13F2NO5S/c1-2-9-3-5-10(6-4-9)20-8-7-15-11(16)12(13,14)21(17,18)19/h2-6H,1,7-8H2,(H,15,16)(H,17,18,19)/p-1
InChIKeyZBBYSXKNTUNUGL-UHFFFAOYSA-M
MW320.29 g/mol
LogP0.96
Rot. Bonds7

About 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 154615117) has the molecular formula C12H12F2NO5S- and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID154615117
Molecular FormulaC12H12F2NO5S-
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESC=Cc1ccc(OCCNC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13F2NO5S/c1-2-9-3-5-10(6-4-9)20-8-7-15-11(16)12(13,14)21(17,18)19/h2-6H,1,7-8H2,(H,15,16)(H,17,18,19)/p-1
InChIKeyZBBYSXKNTUNUGL-UHFFFAOYSA-M
XLogP0.96
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615113
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 140648661
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate
CID 140648641
4-[4-(4-ethenylphenoxy)butoxy]benzenesulfonate;4-[2-(4-ethenylphenoxy)ethoxy]benzenesulfonate;4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonate;4-[5-(4-ethenylphenoxy)pentoxy]benzenesulfonate
CID 161481693
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140670053
4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140670051

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (CID 154615117) is 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is C=Cc1ccc(OCCNC(=O)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is ZBBYSXKNTUNUGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F2NO5S/c1-2-9-3-5-10(6-4-9)20-8-7-15-11(16)12(13,14)21(17,18)19/h2-6H,1,7-8H2,(H,15,16)(H,17,18,19)/p-1.
What are the key properties of 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 154615117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).