2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate

C12H14F9NO4S — CID 58855074

IUPAC2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO4S/c1-3-8(23)26-6-5-22(2)27(24,25)7-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h3H,1,4-7H2,2H3
InChIKeyHGKQBLOWECOSMR-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.84
Rot. Bonds10

About 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate

2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate (PubChem CID 58855074) has the molecular formula C12H14F9NO4S and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
PubChem CID58855074
Molecular FormulaC12H14F9NO4S
Molecular Weight439.30 g/mol
Exact Mass439.05
IUPAC Name2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO4S/c1-3-8(23)26-6-5-22(2)27(24,25)7-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h3H,1,4-7H2,2H3
InChIKeyHGKQBLOWECOSMR-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate 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

2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
CID 121454155
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
CID 140831611
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
CID 21020776
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
CID 87091666
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
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
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate (CID 58855074) is 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate?
The InChIKey is HGKQBLOWECOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO4S/c1-3-8(23)26-6-5-22(2)27(24,25)7-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h3H,1,4-7H2,2H3.
What are the key properties of 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate?
2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate has a molecular weight of 439.30 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 58855074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).