16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid

C20H35NO7S — CID 123338833

IUPAC16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h15-16,22-23H,1-14,17H2,(H,25,26,27)
InChIKeyFGKHKEDJWRTHAQ-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.20
Rot. Bonds17

About 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid

16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid (PubChem CID 123338833) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
PubChem CID123338833
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h15-16,22-23H,1-14,17H2,(H,25,26,27)
InChIKeyFGKHKEDJWRTHAQ-UHFFFAOYSA-N
XLogP4.20
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.20
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

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776

Frequently Asked Questions

What is the IUPAC name of 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The IUPAC name of 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid (CID 123338833) is 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid.
What is the SMILES notation for 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The canonical SMILES for 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid is O=C(CCCCCCCCCCCCCCCS(=O)(=O)O)On1c(O)ccc1O.
What is the InChIKey of 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The InChIKey is FGKHKEDJWRTHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h15-16,22-23H,1-14,17H2,(H,25,26,27).
What are the key properties of 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 4.20, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid is sourced from PubChem (CID 123338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).