2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid

C8H7F3N2O8S — CID 123693710

IUPAC2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
SMILESO=C(CNC(=O)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H7F3N2O8S/c9-8(10,11)7(17)12-2-5(15)21-13-4(14)1-3(6(13)16)22(18,19)20/h1,14,16H,2H2,(H,12,17)(H,18,19,20)
InChIKeyISRVKASARBKERG-UHFFFAOYSA-N
MW348.21 g/mol
LogP-1.22
Rot. Bonds4

About 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid (PubChem CID 123693710) has the molecular formula C8H7F3N2O8S and a molecular weight of 348.21 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
PubChem CID123693710
Molecular FormulaC8H7F3N2O8S
Molecular Weight348.21 g/mol
Exact Mass347.99
IUPAC Name2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
SMILESO=C(CNC(=O)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H7F3N2O8S/c9-8(10,11)7(17)12-2-5(15)21-13-4(14)1-3(6(13)16)22(18,19)20/h1,14,16H,2H2,(H,12,17)(H,18,19,20)
InChIKeyISRVKASARBKERG-UHFFFAOYSA-N
XLogP-1.22
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
2,5-Dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123516183
2,5-Dihydroxy-1-[3-[(2,2,2-trifluoroacetyl)amino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123779287
2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid
CID 123953433
1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123179918
1-(2-Aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123449354
2-[11-[2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 123551681

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid (CID 123693710) is 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid is O=C(CNC(=O)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid?
The InChIKey is ISRVKASARBKERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O8S/c9-8(10,11)7(17)12-2-5(15)21-13-4(14)1-3(6(13)16)22(18,19)20/h1,14,16H,2H2,(H,12,17)(H,18,19,20).
What are the key properties of 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid has a molecular weight of 348.21 g/mol, XLogP of -1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123693710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).