2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid

C7H9NO7S — CID 54495103

IUPAC2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
SMILESCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h3,9,11H,2H2,1H3,(H,12,13,14)
InChIKeyXYMWYSSXWPDAHJ-UHFFFAOYSA-N
MW251.22 g/mol
LogP-0.49
Rot. Bonds3

About 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid (PubChem CID 54495103) has the molecular formula C7H9NO7S and a molecular weight of 251.22 g/mol. Its IUPAC name is 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
PubChem CID54495103
Molecular FormulaC7H9NO7S
Molecular Weight251.22 g/mol
Exact Mass251.01
IUPAC Name2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
SMILESCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h3,9,11H,2H2,1H3,(H,12,13,14)
InChIKeyXYMWYSSXWPDAHJ-UHFFFAOYSA-N
XLogP-0.49
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
2,5-dihydroxy-1H-pyrrole-3-sulfonic acid
CID 53966419
CID 54007026
CID 54007026
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
(7,9-Dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate
CID 91209341
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid (CID 54495103) is 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid is CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid?
The InChIKey is XYMWYSSXWPDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h3,9,11H,2H2,1H3,(H,12,13,14).
What are the key properties of 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid has a molecular weight of 251.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54495103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).