2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid

C7H9NO5S — CID 54058498

IUPAC2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid
SMILESC=CCn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO5S/c1-2-3-8-6(9)4-5(7(8)10)14(11,12)13/h2,4,9-10H,1,3H2,(H,11,12,13)
InChIKeyLXYWUKKLCRMBPH-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.33
Rot. Bonds3

About 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid

2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid (PubChem CID 54058498) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid
PubChem CID54058498
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid
SMILESC=CCn1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO5S/c1-2-3-8-6(9)4-5(7(8)10)14(11,12)13/h2,4,9-10H,1,3H2,(H,11,12,13)
InChIKeyLXYWUKKLCRMBPH-UHFFFAOYSA-N
XLogP0.33
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2,5-dihydroxy-1H-pyrrole-3-sulfonic acid
CID 53966419
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonyl fluoride
CID 91058313
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
1-(3-Sulfanylpropyl)pyrrole-2,5-diol
CID 53695225
3-(2,5-Dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53745550
1-Formyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53754870
2,5-Dihydroxy-1-methoxypyrrole-3-sulfonic acid
CID 53988093
3-Cyclohexylsulfonyl-1-ethylpyrrole-2,5-diol
CID 53990674

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid (CID 54058498) is 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid is C=CCn1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid?
The InChIKey is LXYWUKKLCRMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-2-3-8-6(9)4-5(7(8)10)14(11,12)13/h2,4,9-10H,1,3H2,(H,11,12,13).
What are the key properties of 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid?
2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid has a molecular weight of 219.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid is sourced from PubChem (CID 54058498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).