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

C7H9NO7S — CID 91582119

IUPAC(2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate
SMILESCOS(=O)(=O)c1cc(O)n(OC(C)=O)c1O
InChIInChI=1S/C7H9NO7S/c1-4(9)15-8-6(10)3-5(7(8)11)16(12,13)14-2/h3,10-11H,1-2H3
InChIKeyLSZOOCACPSEMDN-UHFFFAOYSA-N
MW251.22 g/mol
LogP-0.79
Rot. Bonds3

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

(2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate (PubChem CID 91582119) has the molecular formula C7H9NO7S and a molecular weight of 251.22 g/mol. Its IUPAC name is (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate.

Molecular Properties

Compound Name(2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate
PubChem CID91582119
Molecular FormulaC7H9NO7S
Molecular Weight251.22 g/mol
Exact Mass251.01
IUPAC Name(2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate
SMILESCOS(=O)(=O)c1cc(O)n(OC(C)=O)c1O
InChIInChI=1S/C7H9NO7S/c1-4(9)15-8-6(10)3-5(7(8)11)16(12,13)14-2/h3,10-11H,1-2H3
InChIKeyLSZOOCACPSEMDN-UHFFFAOYSA-N
XLogP-0.79
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
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
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
CID 123978946
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate?
The IUPAC name of (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate (CID 91582119) is (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate.
What is the SMILES notation for (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate?
The canonical SMILES for (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate is COS(=O)(=O)c1cc(O)n(OC(C)=O)c1O.
What is the InChIKey of (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate?
The InChIKey is LSZOOCACPSEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S/c1-4(9)15-8-6(10)3-5(7(8)11)16(12,13)14-2/h3,10-11H,1-2H3.
What are the key properties of (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate?
(2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate has a molecular weight of 251.22 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate is sourced from PubChem (CID 91582119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).