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

C12H12N2O14S2 — CID 123240932

IUPAC2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H12N2O14S2/c15-6-1-4(29(23,24)25)9(19)13(6)12(11(21)22,3-8(17)18)14-7(16)2-5(10(14)20)30(26,27)28/h1-2,15-16,19-20H,3H2,(H,17,18)(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyXIRFPFPHRPSOQA-UHFFFAOYSA-N
MW472.36 g/mol
LogP-1.63
Rot. Bonds7

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

2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid (PubChem CID 123240932) has the molecular formula C12H12N2O14S2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
PubChem CID123240932
Molecular FormulaC12H12N2O14S2
Molecular Weight472.36 g/mol
Exact Mass471.97
IUPAC Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H12N2O14S2/c15-6-1-4(29(23,24)25)9(19)13(6)12(11(21)22,3-8(17)18)14-7(16)2-5(10(14)20)30(26,27)28/h1-2,15-16,19-20H,3H2,(H,17,18)(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyXIRFPFPHRPSOQA-UHFFFAOYSA-N
XLogP-1.63
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.36
LogP ≤ 5-1.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
2,2-Bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 54222453
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90951607
1-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91338983
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
CID 91545254
3,3-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 123615215

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid (CID 123240932) is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid?
The InChIKey is XIRFPFPHRPSOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O14S2/c15-6-1-4(29(23,24)25)9(19)13(6)12(11(21)22,3-8(17)18)14-7(16)2-5(10(14)20)30(26,27)28/h1-2,15-16,19-20H,3H2,(H,17,18)(H,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid?
2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid has a molecular weight of 472.36 g/mol, XLogP of -1.63, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid is sourced from PubChem (CID 123240932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).