1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C12H14N2O9S — CID 91325870

IUPAC1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,15-17,19H,1-2,5H2,(H,20,21,22)
InChIKeyBXURFPLENIPIBM-UHFFFAOYSA-N
MW362.32 g/mol
LogP-0.21
Rot. Bonds6

About 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91325870) has the molecular formula C12H14N2O9S and a molecular weight of 362.32 g/mol. Its IUPAC name is 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91325870
Molecular FormulaC12H14N2O9S
Molecular Weight362.32 g/mol
Exact Mass362.04
IUPAC Name1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,15-17,19H,1-2,5H2,(H,20,21,22)
InChIKeyBXURFPLENIPIBM-UHFFFAOYSA-N
XLogP-0.21
TPSA171.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53809656
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53955177
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
2,5-Dihydroxy-1-prop-2-enylpyrrole-3-sulfonic acid
CID 54058498
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103
1-Carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57112573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91325870) is 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is BXURFPLENIPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,15-17,19H,1-2,5H2,(H,20,21,22).
What are the key properties of 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 362.32 g/mol, XLogP of -0.21, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91325870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).