methyl 1,2,5-trihydroxypyrrole-3-sulfonate

C5H7NO6S — CID 91439115

IUPACmethyl 1,2,5-trihydroxypyrrole-3-sulfonate
SMILESCOS(=O)(=O)c1cc(O)n(O)c1O
InChIInChI=1S/C5H7NO6S/c1-12-13(10,11)3-2-4(7)6(9)5(3)8/h2,7-9H,1H3
InChIKeyLGRTYDGJTCLYLU-UHFFFAOYSA-N
MW209.18 g/mol
LogP-0.53
Rot. Bonds2

About methyl 1,2,5-trihydroxypyrrole-3-sulfonate

methyl 1,2,5-trihydroxypyrrole-3-sulfonate (PubChem CID 91439115) has the molecular formula C5H7NO6S and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 1,2,5-trihydroxypyrrole-3-sulfonate.

Molecular Properties

Compound Namemethyl 1,2,5-trihydroxypyrrole-3-sulfonate
PubChem CID91439115
Molecular FormulaC5H7NO6S
Molecular Weight209.18 g/mol
Exact Mass209.00
IUPAC Namemethyl 1,2,5-trihydroxypyrrole-3-sulfonate
SMILESCOS(=O)(=O)c1cc(O)n(O)c1O
InChIInChI=1S/C5H7NO6S/c1-12-13(10,11)3-2-4(7)6(9)5(3)8/h2,7-9H,1H3
InChIKeyLGRTYDGJTCLYLU-UHFFFAOYSA-N
XLogP-0.53
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-dihydroxy-1H-pyrrole-3-sulfonic acid
CID 53966419
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
CID 123435068
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
CID 123601513
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
CID 123978946
[3-(Disulfanyl)-2,5-dihydroxypyrrol-1-yl] propanoate
CID 53666617
(2,5-Dihydroxypyrrol-1-yl) ethanesulfonate
CID 53676802

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,5-trihydroxypyrrole-3-sulfonate?
The IUPAC name of methyl 1,2,5-trihydroxypyrrole-3-sulfonate (CID 91439115) is methyl 1,2,5-trihydroxypyrrole-3-sulfonate.
What is the SMILES notation for methyl 1,2,5-trihydroxypyrrole-3-sulfonate?
The canonical SMILES for methyl 1,2,5-trihydroxypyrrole-3-sulfonate is COS(=O)(=O)c1cc(O)n(O)c1O.
What is the InChIKey of methyl 1,2,5-trihydroxypyrrole-3-sulfonate?
The InChIKey is LGRTYDGJTCLYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6S/c1-12-13(10,11)3-2-4(7)6(9)5(3)8/h2,7-9H,1H3.
What are the key properties of methyl 1,2,5-trihydroxypyrrole-3-sulfonate?
methyl 1,2,5-trihydroxypyrrole-3-sulfonate has a molecular weight of 209.18 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,5-trihydroxypyrrole-3-sulfonate is sourced from PubChem (CID 91439115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).