1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate

C12H13F6O8S- — CID 140614005

IUPAC1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H14F6O8S/c1-6(2)25-9(20)11(12(16,17)18,26-8(19)7(3)13)24-5-4-10(14,15)27(21,22)23/h6H,3-5H2,1-2H3,(H,21,22,23)/p-1
InChIKeyLEXQLRHKDZRMNM-UHFFFAOYSA-M
MW431.28 g/mol
LogP1.77
Rot. Bonds9

About 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate

1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate (PubChem CID 140614005) has the molecular formula C12H13F6O8S- and a molecular weight of 431.28 g/mol. Its IUPAC name is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate
PubChem CID140614005
Molecular FormulaC12H13F6O8S-
Molecular Weight431.28 g/mol
Exact Mass431.02
IUPAC Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H14F6O8S/c1-6(2)25-9(20)11(12(16,17)18,26-8(19)7(3)13)24-5-4-10(14,15)27(21,22)23/h6H,3-5H2,1-2H3,(H,21,22,23)/p-1
InChIKeyLEXQLRHKDZRMNM-UHFFFAOYSA-M
XLogP1.77
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
CID 140614483
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
CID 140614653
3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614503
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid
CID 161079237
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
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
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380
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
2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614194
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
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614688

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate (CID 140614005) is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate is C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate?
The InChIKey is LEXQLRHKDZRMNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F6O8S/c1-6(2)25-9(20)11(12(16,17)18,26-8(19)7(3)13)24-5-4-10(14,15)27(21,22)23/h6H,3-5H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate?
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate has a molecular weight of 431.28 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 140614005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).