2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid

C12H17NO9S — CID 91065645

IUPAC2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17NO9S/c14-9-6-8(23(20,21)22)11(17)13(9)7(12(18)19)4-2-1-3-5-10(15)16/h6-7,14,17H,1-5H2,(H,15,16)(H,18,19)(H,20,21,22)
InChIKeyDHRDASDAHJRUBD-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.81
Rot. Bonds9

About 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid

2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (PubChem CID 91065645) has the molecular formula C12H17NO9S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
PubChem CID91065645
Molecular FormulaC12H17NO9S
Molecular Weight351.33 g/mol
Exact Mass351.06
IUPAC Name2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17NO9S/c14-9-6-8(23(20,21)22)11(17)13(9)7(12(18)19)4-2-1-3-5-10(15)16/h6-7,14,17H,1-5H2,(H,15,16)(H,18,19)(H,20,21,22)
InChIKeyDHRDASDAHJRUBD-UHFFFAOYSA-N
XLogP0.81
TPSA174.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.81
H-Bond Donors ≤ 55
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

2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
2-(2,5-Dihydroxypyrrol-1-yl)octanedioic acid
CID 57014627
14-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 57289590
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 90839867
1-[6-(2,5-Dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91017069
1-[8-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91581572

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The IUPAC name of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (CID 91065645) is 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.
What is the SMILES notation for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The canonical SMILES for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid is O=C(O)CCCCCC(C(=O)O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The InChIKey is DHRDASDAHJRUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO9S/c14-9-6-8(23(20,21)22)11(17)13(9)7(12(18)19)4-2-1-3-5-10(15)16/h6-7,14,17H,1-5H2,(H,15,16)(H,18,19)(H,20,21,22).
What are the key properties of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid has a molecular weight of 351.33 g/mol, XLogP of 0.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid is sourced from PubChem (CID 91065645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).