1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid

C5H7NO6S — CID 56982909

IUPAC1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid
SMILESCc1c(S(=O)(=O)O)c(O)n(O)c1O
InChIInChI=1S/C5H7NO6S/c1-2-3(13(10,11)12)5(8)6(9)4(2)7/h7-9H,1H3,(H,10,11,12)
InChIKeyYEZZVVFBXXXPCX-UHFFFAOYSA-N
MW209.18 g/mol
LogP-0.31
Rot. Bonds1

About 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid

1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid (PubChem CID 56982909) has the molecular formula C5H7NO6S and a molecular weight of 209.18 g/mol. Its IUPAC name is 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid
PubChem CID56982909
Molecular FormulaC5H7NO6S
Molecular Weight209.18 g/mol
Exact Mass209.00
IUPAC Name1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid
SMILESCc1c(S(=O)(=O)O)c(O)n(O)c1O
InChIInChI=1S/C5H7NO6S/c1-2-3(13(10,11)12)5(8)6(9)4(2)7/h7-9H,1H3,(H,10,11,12)
InChIKeyYEZZVVFBXXXPCX-UHFFFAOYSA-N
XLogP-0.31
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
(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-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
CID 91561493
2,5-Dihydroxy-1-methoxypyrrole-3-sulfonic acid
CID 53988093
[2,5-Dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate
CID 91227466
[2,5-Dihydroxy-3-methyl-4-(trihydroxy-lambda4-sulfanyl)pyrrol-1-yl] carbonochloridate
CID 91435940
Methyl 1,2,5-trihydroxypyrrole-3-sulfonate
CID 91439115

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid?
The IUPAC name of 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid (CID 56982909) is 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid.
What is the SMILES notation for 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid?
The canonical SMILES for 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid is Cc1c(S(=O)(=O)O)c(O)n(O)c1O.
What is the InChIKey of 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid?
The InChIKey is YEZZVVFBXXXPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6S/c1-2-3(13(10,11)12)5(8)6(9)4(2)7/h7-9H,1H3,(H,10,11,12).
What are the key properties of 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid?
1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid has a molecular weight of 209.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trihydroxy-4-methylpyrrole-3-sulfonic acid is sourced from PubChem (CID 56982909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).