6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

C14H14F8NO7S- — CID 140614413

IUPAC6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESC=CNC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F
InChIInChI=1S/C14H15F8NO7S/c1-3-23-10(25)12(13(18,19)20,30-9(24)8(2)15)29-7-5-4-6-11(16,17)14(21,22)31(26,27)28/h3H,1-2,4-7H2,(H,23,25)(H,26,27,28)/p-1
InChIKeyQYXIWWOTYTZPAV-UHFFFAOYSA-M
MW492.32 g/mol
LogP2.49
Rot. Bonds12

About 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 140614413) has the molecular formula C14H14F8NO7S- and a molecular weight of 492.32 g/mol. Its IUPAC name is 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Name6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID140614413
Molecular FormulaC14H14F8NO7S-
Molecular Weight492.32 g/mol
Exact Mass492.04
IUPAC Name6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESC=CNC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F
InChIInChI=1S/C14H15F8NO7S/c1-3-23-10(25)12(13(18,19)20,30-9(24)8(2)15)29-7-5-4-6-11(16,17)14(21,22)31(26,27)28/h3H,1-2,4-7H2,(H,23,25)(H,26,27,28)/p-1
InChIKeyQYXIWWOTYTZPAV-UHFFFAOYSA-M
XLogP2.49
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of 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) is 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is C=CNC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F.
What is the InChIKey of 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is QYXIWWOTYTZPAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F8NO7S/c1-3-23-10(25)12(13(18,19)20,30-9(24)8(2)15)29-7-5-4-6-11(16,17)14(21,22)31(26,27)28/h3H,1-2,4-7H2,(H,23,25)(H,26,27,28)/p-1.
What are the key properties of 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 492.32 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 140614413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).