5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

C11H10F8NO7S- — CID 140613921

IUPAC5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(N)=O)C(F)(F)F
InChIInChI=1S/C11H11F8NO7S/c1-5(12)6(21)27-9(7(20)22,10(15,16)17)26-4-2-3-8(13,14)11(18,19)28(23,24)25/h1-4H2,(H2,20,22)(H,23,24,25)/p-1
InChIKeyRBBWTQZJSRMIKX-UHFFFAOYSA-M
MW452.25 g/mol
LogP1.33
Rot. Bonds10

About 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (PubChem CID 140613921) has the molecular formula C11H10F8NO7S- and a molecular weight of 452.25 g/mol. Its IUPAC name is 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Name5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
PubChem CID140613921
Molecular FormulaC11H10F8NO7S-
Molecular Weight452.25 g/mol
Exact Mass452.01
IUPAC Name5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(N)=O)C(F)(F)F
InChIInChI=1S/C11H11F8NO7S/c1-5(12)6(21)27-9(7(20)22,10(15,16)17)26-4-2-3-8(13,14)11(18,19)28(23,24)25/h1-4H2,(H2,20,22)(H,23,24,25)/p-1
InChIKeyRBBWTQZJSRMIKX-UHFFFAOYSA-M
XLogP1.33
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]oxypentane-1-sulfonate
CID 140613982
5-[3-(tert-butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614059
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614413
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614408
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614286
5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613876
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropoxy)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614455
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614738

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The IUPAC name of 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (CID 140613921) is 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The canonical SMILES for 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is C=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(N)=O)C(F)(F)F.
What is the InChIKey of 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The InChIKey is RBBWTQZJSRMIKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F8NO7S/c1-5(12)6(21)27-9(7(20)22,10(15,16)17)26-4-2-3-8(13,14)11(18,19)28(23,24)25/h1-4H2,(H2,20,22)(H,23,24,25)/p-1.
What are the key properties of 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate has a molecular weight of 452.25 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 140613921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).