8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid

C12H17NO9S — CID 54186927

IUPAC8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17NO9S/c14-9-7-8(23(19,20)21)12(18)13(9)22-11(17)6-4-2-1-3-5-10(15)16/h7,14,18H,1-6H2,(H,15,16)(H,19,20,21)
InChIKeyPFSXRQZUQHGVCW-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.53
Rot. Bonds9

About 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid

8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid (PubChem CID 54186927) has the molecular formula C12H17NO9S and a molecular weight of 351.33 g/mol. Its IUPAC name is 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
PubChem CID54186927
Molecular FormulaC12H17NO9S
Molecular Weight351.33 g/mol
Exact Mass351.06
IUPAC Name8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17NO9S/c14-9-7-8(23(19,20)21)12(18)13(9)22-11(17)6-4-2-1-3-5-10(15)16/h7,14,18H,1-6H2,(H,15,16)(H,19,20,21)
InChIKeyPFSXRQZUQHGVCW-UHFFFAOYSA-N
XLogP0.53
TPSA163.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic 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

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
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-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
(2,5-Dihydroxypyrrol-1-yl) 11-(trifluoromethylsulfonyloxy)undecanoate
CID 91232631
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

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid?
The IUPAC name of 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid (CID 54186927) is 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid?
The canonical SMILES for 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid?
The InChIKey is PFSXRQZUQHGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO9S/c14-9-7-8(23(19,20)21)12(18)13(9)22-11(17)6-4-2-1-3-5-10(15)16/h7,14,18H,1-6H2,(H,15,16)(H,19,20,21).
What are the key properties of 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid?
8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid has a molecular weight of 351.33 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid is sourced from PubChem (CID 54186927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).