1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C7H9NO7S3 — CID 90972514

IUPAC1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC(SS)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO7S3/c1-3(17-16)7(11)15-8-5(9)2-4(6(8)10)18(12,13)14/h2-3,9-10,16H,1H3,(H,12,13,14)
InChIKeyBSJOGWOUYJZPJZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.07
Rot. Bonds4

About 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90972514) has the molecular formula C7H9NO7S3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID90972514
Molecular FormulaC7H9NO7S3
Molecular Weight315.35 g/mol
Exact Mass314.95
IUPAC Name1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC(SS)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H9NO7S3/c1-3(17-16)7(11)15-8-5(9)2-4(6(8)10)18(12,13)14/h2-3,9-10,16H,1H3,(H,12,13,14)
InChIKeyBSJOGWOUYJZPJZ-UHFFFAOYSA-N
XLogP0.07
TPSA126.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
(7,9-Dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate
CID 91209341
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
[3-(Disulfanyl)-2,5-dihydroxypyrrol-1-yl] propanoate
CID 53666617
(2,5-Dihydroxypyrrol-1-yl) ethanesulfonate
CID 53676802
1-Formyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53754870
(2,5-Dihydroxypyrrol-1-yl) 3-sulfanylidenepropanoate
CID 53765166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90972514) is 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is CC(SS)C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is BSJOGWOUYJZPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S3/c1-3(17-16)7(11)15-8-5(9)2-4(6(8)10)18(12,13)14/h2-3,9-10,16H,1H3,(H,12,13,14).
What are the key properties of 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 315.35 g/mol, XLogP of 0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90972514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).