(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate

C7H8F5NO4S — CID 88560044

IUPAC(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO4S/c1-4(2)5(14)17-3-13-18(15,16)7(11,12)6(8,9)10/h13H,1,3H2,2H3
InChIKeyKCJHVQYLWZPTMT-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.14
Rot. Bonds5

About (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate

(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate (PubChem CID 88560044) has the molecular formula C7H8F5NO4S and a molecular weight of 297.20 g/mol. Its IUPAC name is (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate
PubChem CID88560044
Molecular FormulaC7H8F5NO4S
Molecular Weight297.20 g/mol
Exact Mass297.01
IUPAC Name(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO4S/c1-4(2)5(14)17-3-13-18(15,16)7(11,12)6(8,9)10/h13H,1,3H2,2H3
InChIKeyKCJHVQYLWZPTMT-UHFFFAOYSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl] 2-methylprop-2-enoate
CID 87415315
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 87903552
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate?
The IUPAC name of (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate (CID 88560044) is (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate?
The canonical SMILES for (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCNS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate?
The InChIKey is KCJHVQYLWZPTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5NO4S/c1-4(2)5(14)17-3-13-18(15,16)7(11,12)6(8,9)10/h13H,1,3H2,2H3.
What are the key properties of (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate?
(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate has a molecular weight of 297.20 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88560044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).