2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid

C6H7NO7S — CID 57285468

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid
SMILESO=C(O)C(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C6H7NO7S/c8-3-1-2-4(9)7(3)5(6(10)11)15(12,13)14/h1-2,5,8-9H,(H,10,11)(H,12,13,14)
InChIKeyKHWNLNDYCCHOGI-UHFFFAOYSA-N
MW237.19 g/mol
LogP-0.63
Rot. Bonds3

About 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid

2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid (PubChem CID 57285468) has the molecular formula C6H7NO7S and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid
PubChem CID57285468
Molecular FormulaC6H7NO7S
Molecular Weight237.19 g/mol
Exact Mass236.99
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid
SMILESO=C(O)C(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C6H7NO7S/c8-3-1-2-4(9)7(3)5(6(10)11)15(12,13)14/h1-2,5,8-9H,(H,10,11)(H,12,13,14)
InChIKeyKHWNLNDYCCHOGI-UHFFFAOYSA-N
XLogP-0.63
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
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
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
3-(2,5-Dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53745550
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
[2-(2,5-Dihydroxypyrrol-1-yl)ethanethioyl] acetate
CID 54077955
2-Bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 54203655
(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54281088
2-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 54281089

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid (CID 57285468) is 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid is O=C(O)C(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid?
The InChIKey is KHWNLNDYCCHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO7S/c8-3-1-2-4(9)7(3)5(6(10)11)15(12,13)14/h1-2,5,8-9H,(H,10,11)(H,12,13,14).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid?
2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid has a molecular weight of 237.19 g/mol, XLogP of -0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-2-sulfoacetic acid is sourced from PubChem (CID 57285468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).