2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate

C13H7F17NO4S- — CID 174554203

IUPAC2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate
SMILESCCC(=C(N)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C13H8F17NO4S/c1-2-3(36(33)34)4(31)5(32)35-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H2,1H3,(H,33,34)/p-1
InChIKeyLSPNMTYVHKUBDW-UHFFFAOYSA-M
MW596.23 g/mol
LogP4.96
Rot. Bonds10

About 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate

2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate (PubChem CID 174554203) has the molecular formula C13H7F17NO4S- and a molecular weight of 596.23 g/mol. Its IUPAC name is 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate.

Molecular Properties

Compound Name2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate
PubChem CID174554203
Molecular FormulaC13H7F17NO4S-
Molecular Weight596.23 g/mol
Exact Mass595.98
IUPAC Name2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate
SMILESCCC(=C(N)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C13H8F17NO4S/c1-2-3(36(33)34)4(31)5(32)35-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H2,1H3,(H,33,34)/p-1
InChIKeyLSPNMTYVHKUBDW-UHFFFAOYSA-M
XLogP4.96
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.23
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
CID 175049393
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate
CID 172834019
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
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CID 175381852
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
CID 175572440
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
CID 23505130
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate?
The IUPAC name of 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate (CID 174554203) is 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate.
What is the SMILES notation for 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate?
The canonical SMILES for 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate is CCC(=C(N)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)[O-].
What is the InChIKey of 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate?
The InChIKey is LSPNMTYVHKUBDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F17NO4S/c1-2-3(36(33)34)4(31)5(32)35-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H2,1H3,(H,33,34)/p-1.
What are the key properties of 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate?
2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate has a molecular weight of 596.23 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate is sourced from PubChem (CID 174554203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).