[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate

C10H6F13NO4S — CID 87232510

IUPAC[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(F)(N(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F13NO4S/c1-3-4(25)28-10(23,8(18,19)20)24(2)29(26,27)9(21,22)6(13,14)5(11,12)7(15,16)17/h3H,1H2,2H3
InChIKeyYBONDKSBRPACGW-UHFFFAOYSA-N
MW483.20 g/mol
LogP3.59
Rot. Bonds7

About [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate

[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate (PubChem CID 87232510) has the molecular formula C10H6F13NO4S and a molecular weight of 483.20 g/mol. Its IUPAC name is [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate
PubChem CID87232510
Molecular FormulaC10H6F13NO4S
Molecular Weight483.20 g/mol
Exact Mass482.98
IUPAC Name[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(F)(N(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F13NO4S/c1-3-4(25)28-10(23,8(18,19)20)24(2)29(26,27)9(21,22)6(13,14)5(11,12)7(15,16)17/h3H,1H2,2H3
InChIKeyYBONDKSBRPACGW-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate
CID 87708090
[1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate
CID 175011449
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
CID 121454155
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 160544595
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate
CID 162396498
potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
CID 162396476
2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
CID 87844235
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
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide;ethyl prop-2-enoate
CID 160803871
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
CID 87091666

Frequently Asked Questions

What is the IUPAC name of [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate?
The IUPAC name of [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate (CID 87232510) is [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate.
What is the SMILES notation for [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate?
The canonical SMILES for [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate is C=CC(=O)OC(F)(N(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate?
The InChIKey is YBONDKSBRPACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F13NO4S/c1-3-4(25)28-10(23,8(18,19)20)24(2)29(26,27)9(21,22)6(13,14)5(11,12)7(15,16)17/h3H,1H2,2H3.
What are the key properties of [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate?
[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate has a molecular weight of 483.20 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate is sourced from PubChem (CID 87232510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).