(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate

C8H13NO5S — CID 54574643

IUPAC(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h4-5,10-11H,2-3,6H2,1H3
InChIKeyZZSDQHCLSGVITD-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.46
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate (PubChem CID 54574643) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate
PubChem CID54574643
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h4-5,10-11H,2-3,6H2,1H3
InChIKeyZZSDQHCLSGVITD-UHFFFAOYSA-N
XLogP0.46
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate (CID 54574643) is (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate is CCCCS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate?
The InChIKey is ZZSDQHCLSGVITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h4-5,10-11H,2-3,6H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate has a molecular weight of 235.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) butane-1-sulfonate is sourced from PubChem (CID 54574643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).