16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid

C20H35NO7S — CID 91219946

IUPAC16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C20H35NO7S/c22-17-15-16-18(23)21(17)19(29(26,27)28)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)25/h15-16,19,22-23H,1-14H2,(H,24,25)(H,26,27,28)
InChIKeyKOSKBZGONUHOOI-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.83
Rot. Bonds17

About 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid

16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid (PubChem CID 91219946) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid.

Molecular Properties

Compound Name16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
PubChem CID91219946
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C20H35NO7S/c22-17-15-16-18(23)21(17)19(29(26,27)28)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)25/h15-16,19,22-23H,1-14H2,(H,24,25)(H,26,27,28)
InChIKeyKOSKBZGONUHOOI-UHFFFAOYSA-N
XLogP4.83
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
18-(2,5-Dihydroxypyrrol-1-yl)-2-sulfooctadec-9-enoic acid
CID 53808774
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
2-(2,5-Dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid
CID 91349351
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
3-(2,5-Dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53745550
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
7-(2,5-Dihydroxypyrrol-1-yl)heptanoic acid
CID 53964658

Frequently Asked Questions

What is the IUPAC name of 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid?
The IUPAC name of 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid (CID 91219946) is 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid.
What is the SMILES notation for 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid?
The canonical SMILES for 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid?
The InChIKey is KOSKBZGONUHOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO7S/c22-17-15-16-18(23)21(17)19(29(26,27)28)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(24)25/h15-16,19,22-23H,1-14H2,(H,24,25)(H,26,27,28).
What are the key properties of 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid?
16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid has a molecular weight of 433.57 g/mol, XLogP of 4.83, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid is sourced from PubChem (CID 91219946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).