1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate

C11H11F10NO4S — CID 87530538

IUPAC1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F10NO4S/c1-5(2)7(23)26-6(3)4-22(21)27(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h6H,1,4H2,2-3H3
InChIKeyMTRABFHZKQCDTN-UHFFFAOYSA-N
MW443.26 g/mol
LogP3.44
Rot. Bonds8

About 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate

1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 87530538) has the molecular formula C11H11F10NO4S and a molecular weight of 443.26 g/mol. Its IUPAC name is 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate
PubChem CID87530538
Molecular FormulaC11H11F10NO4S
Molecular Weight443.26 g/mol
Exact Mass443.02
IUPAC Name1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F10NO4S/c1-5(2)7(23)26-6(3)4-22(21)27(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h6H,1,4H2,2-3H3
InChIKeyMTRABFHZKQCDTN-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate
CID 88844275
2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 18968258
1-(fluoromethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
CID 121329840
ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
CID 174948160
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222770
(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
CID 160696452
1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
CID 58491393
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187

Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate (CID 87530538) is 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is MTRABFHZKQCDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F10NO4S/c1-5(2)7(23)26-6(3)4-22(21)27(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h6H,1,4H2,2-3H3.
What are the key properties of 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate?
1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 443.26 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 87530538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).