2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate

C9H8F9NO4S — CID 87091666

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO4S/c1-2-5(20)23-4-3-19-24(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h2,19H,1,3-4H2
InChIKeyPLXFAFWGARYVDZ-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.06
Rot. Bonds8

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate (PubChem CID 87091666) has the molecular formula C9H8F9NO4S and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
PubChem CID87091666
Molecular FormulaC9H8F9NO4S
Molecular Weight397.22 g/mol
Exact Mass397.00
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO4S/c1-2-5(20)23-4-3-19-24(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h2,19H,1,3-4H2
InChIKeyPLXFAFWGARYVDZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl acetate
CID 129294908
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
N-(2-ethenoxyethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 18759484
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
CID 57144434
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
CID 140831611
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
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
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate
CID 59689346
2-(2-hydroxyethoxysulfonylamino)ethyl prop-2-enoate
CID 140576990
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate (CID 87091666) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate is C=CC(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate?
The InChIKey is PLXFAFWGARYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NO4S/c1-2-5(20)23-4-3-19-24(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h2,19H,1,3-4H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate has a molecular weight of 397.22 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate is sourced from PubChem (CID 87091666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).