1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid

C19H26N2O8S — CID 123259840

IUPAC1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)O)c1O
InChIInChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)29-21-17(24)13-14(19(21)26)30(27)28/h10-11,13,24,26H,1-9,12H2,(H,27,28)
InChIKeyFETHIJZQKXIYDT-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.87
Rot. Bonds13

About 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid

1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid (PubChem CID 123259840) has the molecular formula C19H26N2O8S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid.

Molecular Properties

Compound Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid
PubChem CID123259840
Molecular FormulaC19H26N2O8S
Molecular Weight442.49 g/mol
Exact Mass442.14
IUPAC Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)O)c1O
InChIInChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)29-21-17(24)13-14(19(21)26)30(27)28/h10-11,13,24,26H,1-9,12H2,(H,27,28)
InChIKeyFETHIJZQKXIYDT-UHFFFAOYSA-N
XLogP1.87
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
CID 54007026
CID 54007026
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
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
1-[4,4,5,5,6,6,7,7,8,8,9,9-Dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91476457
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid?
The IUPAC name of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid (CID 123259840) is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid.
What is the SMILES notation for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid?
The canonical SMILES for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid is O=C(CCCCCCCCCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)O)c1O.
What is the InChIKey of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid?
The InChIKey is FETHIJZQKXIYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)29-21-17(24)13-14(19(21)26)30(27)28/h10-11,13,24,26H,1-9,12H2,(H,27,28).
What are the key properties of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid?
1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid has a molecular weight of 442.49 g/mol, XLogP of 1.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfinic acid is sourced from PubChem (CID 123259840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).