ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate

C12H12F13NO4S — CID 175368877

IUPACethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO4S/c1-3-30-6(27)4-5-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3
InChIKeyJBKVNLYUWBDKNG-UHFFFAOYSA-N
MW513.27 g/mol
LogP3.90
Rot. Bonds10

About ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate

ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate (PubChem CID 175368877) has the molecular formula C12H12F13NO4S and a molecular weight of 513.27 g/mol. Its IUPAC name is ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
PubChem CID175368877
Molecular FormulaC12H12F13NO4S
Molecular Weight513.27 g/mol
Exact Mass513.03
IUPAC Nameethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO4S/c1-3-30-6(27)4-5-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3
InChIKeyJBKVNLYUWBDKNG-UHFFFAOYSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate with MolForge

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Related Compounds

2-[Methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate
CID 118298029
2-[3-(Dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 129070501
2-[3-(Dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070575
C8F17SO2N(C2H5)C2H4Cooc2H5
CID 131722452
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoate
CID 141668269
Ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate
CID 175475536
Ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 55207544
Ethyl 3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 61961010
Methyl 3-[ethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584749
Methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 82902715
Ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 83060144
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
CID 122069202

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate (CID 175368877) is ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate is CCOC(=O)CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The InChIKey is JBKVNLYUWBDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13NO4S/c1-3-30-6(27)4-5-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3.
What are the key properties of ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate has a molecular weight of 513.27 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate is sourced from PubChem (CID 175368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).