6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate

C13H14F7O8S- — CID 140614654

IUPAC6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-7(2)8(21)28-11(9(22)23,12(16,17)18)27-6-4-3-5-10(14,15)13(19,20)29(24,25)26/h1,3-6H2,2H3,(H,22,23)(H,24,25,26)/p-1
InChIKeyXGASNPYAQAFKTQ-UHFFFAOYSA-M
MW463.30 g/mol
LogP2.41
Rot. Bonds11

About 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate

6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 140614654) has the molecular formula C13H14F7O8S- and a molecular weight of 463.30 g/mol. Its IUPAC name is 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Name6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID140614654
Molecular FormulaC13H14F7O8S-
Molecular Weight463.30 g/mol
Exact Mass463.03
IUPAC Name6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-7(2)8(21)28-11(9(22)23,12(16,17)18)27-6-4-3-5-10(14,15)13(19,20)29(24,25)26/h1,3-6H2,2H3,(H,22,23)(H,24,25,26)/p-1
InChIKeyXGASNPYAQAFKTQ-UHFFFAOYSA-M
XLogP2.41
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 52.41
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'}

Analyze 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
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
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
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
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
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 176875312
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate (CID 140614654) is 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate is C=C(C)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F.
What is the InChIKey of 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is XGASNPYAQAFKTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F7O8S/c1-7(2)8(21)28-11(9(22)23,12(16,17)18)27-6-4-3-5-10(14,15)13(19,20)29(24,25)26/h1,3-6H2,2H3,(H,22,23)(H,24,25,26)/p-1.
What are the key properties of 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate?
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 463.30 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 140614654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).