1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid

C16H20N2O11S — CID 54278826

IUPAC1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid
SMILESO=C(CCCCCC(C(=O)On1c(O)ccc1O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C16H20N2O11S/c19-11-6-7-12(20)17(11)28-15(23)5-3-1-2-4-10(30(25,26)27)16(24)29-18-13(21)8-9-14(18)22/h6-10,19-22H,1-5H2,(H,25,26,27)
InChIKeyRPILTVBECDUARH-UHFFFAOYSA-N
MW448.41 g/mol
LogP-0.07
Rot. Bonds10

About 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid

1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid (PubChem CID 54278826) has the molecular formula C16H20N2O11S and a molecular weight of 448.41 g/mol. Its IUPAC name is 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid.

Molecular Properties

Compound Name1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid
PubChem CID54278826
Molecular FormulaC16H20N2O11S
Molecular Weight448.41 g/mol
Exact Mass448.08
IUPAC Name1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid
SMILESO=C(CCCCCC(C(=O)On1c(O)ccc1O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C16H20N2O11S/c19-11-6-7-12(20)17(11)28-15(23)5-3-1-2-4-10(30(25,26)27)16(24)29-18-13(21)8-9-14(18)22/h6-10,19-22H,1-5H2,(H,25,26,27)
InChIKeyRPILTVBECDUARH-UHFFFAOYSA-N
XLogP-0.07
TPSA197.75 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
18-(2,5-Dihydroxypyrrol-1-yl)-2-sulfooctadec-9-enoic acid
CID 53808774
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
CID 54007026
CID 54007026
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid?
The IUPAC name of 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid (CID 54278826) is 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid.
What is the SMILES notation for 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid?
The canonical SMILES for 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid is O=C(CCCCCC(C(=O)On1c(O)ccc1O)S(=O)(=O)O)On1c(O)ccc1O.
What is the InChIKey of 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid?
The InChIKey is RPILTVBECDUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O11S/c19-11-6-7-12(20)17(11)28-15(23)5-3-1-2-4-10(30(25,26)27)16(24)29-18-13(21)8-9-14(18)22/h6-10,19-22H,1-5H2,(H,25,26,27).
What are the key properties of 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid?
1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid has a molecular weight of 448.41 g/mol, XLogP of -0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid is sourced from PubChem (CID 54278826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).