1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid

C15H18F8O8S — CID 140614622

IUPAC1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
SMILESC=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCCC)C(F)(F)F
InChIInChI=1S/C15H18F8O8S/c1-3-7-29-11(25)13(14(19,20)21,31-10(24)9(2)16)30-8-5-4-6-12(17,18)15(22,23)32(26,27)28/h2-8H2,1H3,(H,26,27,28)
InChIKeyKYKGCKHNPZCDSS-UHFFFAOYSA-N
MW510.35 g/mol
LogP3.53
Rot. Bonds13

About 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid (PubChem CID 140614622) has the molecular formula C15H18F8O8S and a molecular weight of 510.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
PubChem CID140614622
Molecular FormulaC15H18F8O8S
Molecular Weight510.35 g/mol
Exact Mass510.06
IUPAC Name1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
SMILESC=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCCC)C(F)(F)F
InChIInChI=1S/C15H18F8O8S/c1-3-7-29-11(25)13(14(19,20)21,31-10(24)9(2)16)30-8-5-4-6-12(17,18)15(22,23)32(26,27)28/h2-8H2,1H3,(H,26,27,28)
InChIKeyKYKGCKHNPZCDSS-UHFFFAOYSA-N
XLogP3.53
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 53.53
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 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid 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-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 140614582
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614249
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-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-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropoxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 140614604
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-(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-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
CID 140614716
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-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614408
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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid (CID 140614622) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid is C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCCC)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid?
The InChIKey is KYKGCKHNPZCDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8O8S/c1-3-7-29-11(25)13(14(19,20)21,31-10(24)9(2)16)30-8-5-4-6-12(17,18)15(22,23)32(26,27)28/h2-8H2,1H3,(H,26,27,28).
What are the key properties of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid?
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid has a molecular weight of 510.35 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid is sourced from PubChem (CID 140614622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).