(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate

C7H9NO6S — CID 91085022

IUPAC(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate
SMILESCC(=O)On1c(O)cc(S(C)(=O)=O)c1O
InChIInChI=1S/C7H9NO6S/c1-4(9)14-8-6(10)3-5(7(8)11)15(2,12)13/h3,10-11H,1-2H3
InChIKeyQWPRLSBZLJHOIQ-UHFFFAOYSA-N
MW235.22 g/mol
LogP-0.72
Rot. Bonds2

About (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate

(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate (PubChem CID 91085022) has the molecular formula C7H9NO6S and a molecular weight of 235.22 g/mol. Its IUPAC name is (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate.

Molecular Properties

Compound Name(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate
PubChem CID91085022
Molecular FormulaC7H9NO6S
Molecular Weight235.22 g/mol
Exact Mass235.02
IUPAC Name(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate
SMILESCC(=O)On1c(O)cc(S(C)(=O)=O)c1O
InChIInChI=1S/C7H9NO6S/c1-4(9)14-8-6(10)3-5(7(8)11)15(2,12)13/h3,10-11H,1-2H3
InChIKeyQWPRLSBZLJHOIQ-UHFFFAOYSA-N
XLogP-0.72
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate?
The IUPAC name of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate (CID 91085022) is (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate.
What is the SMILES notation for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate?
The canonical SMILES for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate is CC(=O)On1c(O)cc(S(C)(=O)=O)c1O.
What is the InChIKey of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate?
The InChIKey is QWPRLSBZLJHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6S/c1-4(9)14-8-6(10)3-5(7(8)11)15(2,12)13/h3,10-11H,1-2H3.
What are the key properties of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate?
(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate has a molecular weight of 235.22 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) acetate is sourced from PubChem (CID 91085022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).