3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid

C7H9NO7S — CID 91329657

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
SMILESO=C(O)CC(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C7H9NO7S/c9-4-1-2-5(10)8(4)6(3-7(11)12)16(13,14)15/h1-2,6,9-10H,3H2,(H,11,12)(H,13,14,15)
InChIKeyVGEVSOLSXHSOEW-UHFFFAOYSA-N
MW251.22 g/mol
LogP-0.24
Rot. Bonds4

About 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid

3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid (PubChem CID 91329657) has the molecular formula C7H9NO7S and a molecular weight of 251.22 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
PubChem CID91329657
Molecular FormulaC7H9NO7S
Molecular Weight251.22 g/mol
Exact Mass251.01
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
SMILESO=C(O)CC(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C7H9NO7S/c9-4-1-2-5(10)8(4)6(3-7(11)12)16(13,14)15/h1-2,6,9-10H,3H2,(H,11,12)(H,13,14,15)
InChIKeyVGEVSOLSXHSOEW-UHFFFAOYSA-N
XLogP-0.24
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53955177
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonyl fluoride
CID 91058313
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid (CID 91329657) is 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid is O=C(O)CC(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?
The InChIKey is VGEVSOLSXHSOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S/c9-4-1-2-5(10)8(4)6(3-7(11)12)16(13,14)15/h1-2,6,9-10H,3H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?
3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid has a molecular weight of 251.22 g/mol, XLogP of -0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid is sourced from PubChem (CID 91329657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).