2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid

C11H8F9NO7S — CID 90692071

IUPAC2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H8F9NO7S/c12-8(13,9(14,15)10(16,17)11(18,19)20)2-1-6(23)28-21-5(22)3-4(7(21)24)29(25,26)27/h3,22,24H,1-2H2,(H,25,26,27)
InChIKeyJGVIEHFGFSIIIV-UHFFFAOYSA-N
MW469.23 g/mol
LogP2.35
Rot. Bonds7

About 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid

2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid (PubChem CID 90692071) has the molecular formula C11H8F9NO7S and a molecular weight of 469.23 g/mol. Its IUPAC name is 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
PubChem CID90692071
Molecular FormulaC11H8F9NO7S
Molecular Weight469.23 g/mol
Exact Mass468.99
IUPAC Name2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H8F9NO7S/c12-8(13,9(14,15)10(16,17)11(18,19)20)2-1-6(23)28-21-5(22)3-4(7(21)24)29(25,26)27/h3,22,24H,1-2H2,(H,25,26,27)
InChIKeyJGVIEHFGFSIIIV-UHFFFAOYSA-N
XLogP2.35
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
CID 54007026
CID 54007026
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
CID 91232631
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 91306777
1-[4,4,5,5,6,6,7,7,8,8,9,9-Dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91476457
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid (CID 90692071) is 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid?
The InChIKey is JGVIEHFGFSIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NO7S/c12-8(13,9(14,15)10(16,17)11(18,19)20)2-1-6(23)28-21-5(22)3-4(7(21)24)29(25,26)27/h3,22,24H,1-2H2,(H,25,26,27).
What are the key properties of 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid?
2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid has a molecular weight of 469.23 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid is sourced from PubChem (CID 90692071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).