1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid

C20H35NO7S — CID 54402530

IUPAC1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H35NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)28-21-18(22)16-17(20(21)24)29(25,26)27/h16,22,24H,2-15H2,1H3,(H,25,26,27)
InChIKeyVOKZHDJGVVYHOV-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.58
Rot. Bonds16

About 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54402530) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54402530
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H35NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)28-21-18(22)16-17(20(21)24)29(25,26)27/h16,22,24H,2-15H2,1H3,(H,25,26,27)
InChIKeyVOKZHDJGVVYHOV-UHFFFAOYSA-N
XLogP4.58
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(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-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462

Frequently Asked Questions

What is the IUPAC name of 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54402530) is 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid is CCCCCCCCCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VOKZHDJGVVYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)28-21-18(22)16-17(20(21)24)29(25,26)27/h16,22,24H,2-15H2,1H3,(H,25,26,27).
What are the key properties of 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 4.58, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54402530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).