2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid

C12H17NO7S — CID 91349351

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid
SMILESO=CCCCCCC(C=O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C12H17NO7S/c14-8-4-2-1-3-7-12(9-15,21(18,19)20)13-10(16)5-6-11(13)17/h5-6,8-9,16-17H,1-4,7H2,(H,18,19,20)
InChIKeyJMCVBSYACGGCFH-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.79
Rot. Bonds9

About 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid

2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid (PubChem CID 91349351) has the molecular formula C12H17NO7S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid
PubChem CID91349351
Molecular FormulaC12H17NO7S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid
SMILESO=CCCCCCC(C=O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C12H17NO7S/c14-8-4-2-1-3-7-12(9-15,21(18,19)20)13-10(16)5-6-11(13)17/h5-6,8-9,16-17H,1-4,7H2,(H,18,19,20)
InChIKeyJMCVBSYACGGCFH-UHFFFAOYSA-N
XLogP0.79
TPSA133.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-16-sulfohexadecanoic acid
CID 91219946
2-(2,5-Dihydroxypyrrol-1-yl)octanedial
CID 53952972

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid (CID 91349351) is 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid is O=CCCCCCC(C=O)(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid?
The InChIKey is JMCVBSYACGGCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c14-8-4-2-1-3-7-12(9-15,21(18,19)20)13-10(16)5-6-11(13)17/h5-6,8-9,16-17H,1-4,7H2,(H,18,19,20).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid?
2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid has a molecular weight of 319.33 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-1,8-dioxooctane-2-sulfonic acid is sourced from PubChem (CID 91349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).