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

C8H9NO12S2 — CID 90742588

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
SMILESO=C(O)C(C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H9NO12S2/c10-3-1-2-4(11)9(3)8(7(14)15,23(19,20)21)5(6(12)13)22(16,17)18/h1-2,5,10-11H,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyFQXHODOSHXEHLQ-UHFFFAOYSA-N
MW375.29 g/mol
LogP-2.13
Rot. Bonds6

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

2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid (PubChem CID 90742588) has the molecular formula C8H9NO12S2 and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
PubChem CID90742588
Molecular FormulaC8H9NO12S2
Molecular Weight375.29 g/mol
Exact Mass374.96
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
SMILESO=C(O)C(C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H9NO12S2/c10-3-1-2-4(11)9(3)8(7(14)15,23(19,20)21)5(6(12)13)22(16,17)18/h1-2,5,10-11H,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyFQXHODOSHXEHLQ-UHFFFAOYSA-N
XLogP-2.13
TPSA228.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54160979
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54524049
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
3-(2,5-Dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53745550
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
3-(2,5-Dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid
CID 56990741
3-(2,5-Dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
CID 57057447
3-(2,5-Dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid
CID 57093623

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid (CID 90742588) is 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid is O=C(O)C(C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid?
The InChIKey is FQXHODOSHXEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO12S2/c10-3-1-2-4(11)9(3)8(7(14)15,23(19,20)21)5(6(12)13)22(16,17)18/h1-2,5,10-11H,(H,12,13)(H,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid?
2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid has a molecular weight of 375.29 g/mol, XLogP of -2.13, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid is sourced from PubChem (CID 90742588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).