[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite

C10H8NO5S- — CID 91806069

IUPAC[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite
SMILESO=S([O-])Oc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C10H9NO5S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16-17(14)15/h1-6,12-13H,(H,14,15)/p-1
InChIKeyZLMGQLRMHZSFSJ-UHFFFAOYSA-M
MW254.24 g/mol
LogP1.06
Rot. Bonds3

About [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite

[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite (PubChem CID 91806069) has the molecular formula C10H8NO5S- and a molecular weight of 254.24 g/mol. Its IUPAC name is [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite.

Molecular Properties

Compound Name[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite
PubChem CID91806069
Molecular FormulaC10H8NO5S-
Molecular Weight254.24 g/mol
Exact Mass254.01
IUPAC Name[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite
SMILESO=S([O-])Oc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C10H9NO5S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16-17(14)15/h1-6,12-13H,(H,14,15)/p-1
InChIKeyZLMGQLRMHZSFSJ-UHFFFAOYSA-M
XLogP1.06
TPSA94.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

p-(1H-Pyrrol-1-yl)phenol
CID 90072
4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenol
CID 1283353
1-(4-hydroxyphenyl)-1H-pyrrole-2-carbaldehyde oxime
CID 6898411
3-(2,5-Dimethylpyrrol-1-yl)phenol
CID 2781102
2-Fluoro-4-(1H-pyrrol-1-yl)phenol
CID 64792617
1-(2-Chlorophenyl)pyrrole-2,5-diol
CID 54181433
1-(3-Chlorophenyl)pyrrole-2,5-diol
CID 54359620
1-(4-Nitrophenyl)pyrrole-2,5-diol
CID 90748721
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
1-(3-Nitrophenyl)pyrrole-2,5-diol
CID 91167984
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite?
The IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite (CID 91806069) is [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite.
What is the SMILES notation for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite?
The canonical SMILES for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite is O=S([O-])Oc1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite?
The InChIKey is ZLMGQLRMHZSFSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO5S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16-17(14)15/h1-6,12-13H,(H,14,15)/p-1.
What are the key properties of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite?
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite has a molecular weight of 254.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite is sourced from PubChem (CID 91806069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).