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

C16H20N2O14S2 — CID 54095183

IUPAC2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H20N2O14S2/c19-10-6-8(33(27,28)29)13(23)17(10)16(15(25)26,5-3-1-2-4-12(21)22)18-11(20)7-9(14(18)24)34(30,31)32/h6-7,19-20,23-24H,1-5H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyMWPVKBGGCHPXMV-UHFFFAOYSA-N
MW528.47 g/mol
LogP-0.07
Rot. Bonds11

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

2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (PubChem CID 54095183) has the molecular formula C16H20N2O14S2 and a molecular weight of 528.47 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
PubChem CID54095183
Molecular FormulaC16H20N2O14S2
Molecular Weight528.47 g/mol
Exact Mass528.04
IUPAC Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H20N2O14S2/c19-10-6-8(33(27,28)29)13(23)17(10)16(15(25)26,5-3-1-2-4-12(21)22)18-11(20)7-9(14(18)24)34(30,31)32/h6-7,19-20,23-24H,1-5H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyMWPVKBGGCHPXMV-UHFFFAOYSA-N
XLogP-0.07
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
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
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
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-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
7,9-Bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid
CID 54165315
14-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 57289590
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 90839867
2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 91065645

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (CID 54095183) is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The canonical SMILES for 2,2-bis(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)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The InChIKey is MWPVKBGGCHPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O14S2/c19-10-6-8(33(27,28)29)13(23)17(10)16(15(25)26,5-3-1-2-4-12(21)22)18-11(20)7-9(14(18)24)34(30,31)32/h6-7,19-20,23-24H,1-5H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid has a molecular weight of 528.47 g/mol, XLogP of -0.07, 11 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)octanedioic acid is sourced from PubChem (CID 54095183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).