3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

C12H15F5NO7S- — CID 140614382

IUPAC3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C12H16F5NO7S/c1-4-18-9(20)11(12(15,16)17,25-8(19)7(2)3)24-6-5-10(13,14)26(21,22)23/h2,4-6H2,1,3H3,(H,18,20)(H,21,22,23)/p-1
InChIKeyFPPCWZJOZYUYKT-UHFFFAOYSA-M
MW412.31 g/mol
LogP1.05
Rot. Bonds9

About 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 140614382) has the molecular formula C12H15F5NO7S- and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
PubChem CID140614382
Molecular FormulaC12H15F5NO7S-
Molecular Weight412.31 g/mol
Exact Mass412.05
IUPAC Name3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C12H16F5NO7S/c1-4-18-9(20)11(12(15,16)17,25-8(19)7(2)3)24-6-5-10(13,14)26(21,22)23/h2,4-6H2,1,3H3,(H,18,20)(H,21,22,23)/p-1
InChIKeyFPPCWZJOZYUYKT-UHFFFAOYSA-M
XLogP1.05
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614477
4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 140614307
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-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
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
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
CID 88551658
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
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-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
3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614503
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-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
CID 140614653

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (CID 140614382) is 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F.
What is the InChIKey of 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is FPPCWZJOZYUYKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F5NO7S/c1-4-18-9(20)11(12(15,16)17,25-8(19)7(2)3)24-6-5-10(13,14)26(21,22)23/h2,4-6H2,1,3H3,(H,18,20)(H,21,22,23)/p-1.
What are the key properties of 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 412.31 g/mol, XLogP of 1.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 140614382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).