2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid

C6H8F4N2O8S2 — CID 89370395

IUPAC2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(NCCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F4N2O8S2/c7-5(8,21(15,16)17)3(13)11-1-2-12-4(14)6(9,10)22(18,19)20/h1-2H2,(H,11,13)(H,12,14)(H,15,16,17)(H,18,19,20)
InChIKeyPYIVELJGJIGZRD-UHFFFAOYSA-N
MW376.26 g/mol
LogP-1.82
Rot. Bonds7

About 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89370395) has the molecular formula C6H8F4N2O8S2 and a molecular weight of 376.26 g/mol. Its IUPAC name is 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89370395
Molecular FormulaC6H8F4N2O8S2
Molecular Weight376.26 g/mol
Exact Mass375.97
IUPAC Name2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(NCCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F4N2O8S2/c7-5(8,21(15,16)17)3(13)11-1-2-12-4(14)6(9,10)22(18,19)20/h1-2H2,(H,11,13)(H,12,14)(H,15,16,17)(H,18,19,20)
InChIKeyPYIVELJGJIGZRD-UHFFFAOYSA-N
XLogP-1.82
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-2-sulfoacetate
CID 86645255
1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid
CID 164777468
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
boric acid;trifluoromethanesulfonic acid
CID 161076085
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
platinum;trifluoromethanesulfonic acid
CID 87655055
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;zinc
CID 45051803
2,2,3,3,4,4,4-heptafluoro-N-[7-(2,2,3,3,4,4,4-heptafluorobutanoylamino)heptyl]butanamide
CID 3089717
2,2,2-trifluoro-N-[3-(methanesulfonamido)propyl]acetamide
CID 103637532
2,2,2-trifluoro-N-(2-methylsulfonylsulfanylethyl)acetamide
CID 23401497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89370395) is 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(NCCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is PYIVELJGJIGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F4N2O8S2/c7-5(8,21(15,16)17)3(13)11-1-2-12-4(14)6(9,10)22(18,19)20/h1-2H2,(H,11,13)(H,12,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 376.26 g/mol, XLogP of -1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89370395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).