2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid

C8H9NO5S — CID 54385439

IUPAC2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
SMILESO=[N+]([O-])c1cc(CCS(=O)O)ccc1O
InChIInChI=1S/C8H9NO5S/c10-8-2-1-6(3-4-15(13)14)5-7(8)9(11)12/h1-2,5,10H,3-4H2,(H,13,14)
InChIKeyPJXSQEMZOVHKAK-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.06
Rot. Bonds4

About 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid

2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid (PubChem CID 54385439) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
PubChem CID54385439
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
SMILESO=[N+]([O-])c1cc(CCS(=O)O)ccc1O
InChIInChI=1S/C8H9NO5S/c10-8-2-1-6(3-4-15(13)14)5-7(8)9(11)12/h1-2,5,10H,3-4H2,(H,13,14)
InChIKeyPJXSQEMZOVHKAK-UHFFFAOYSA-N
XLogP1.06
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid 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

(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
2-nitro-4-octadecylphenol
CID 19847264
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
CID 150742399
2,2,2-trifluoro-N-[2-(4-hydroxy-3-nitrophenyl)ethyl]acetamide
CID 596770
4-(2-iminoethyl)-2-nitrophenol
CID 59095525
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid?
The IUPAC name of 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid (CID 54385439) is 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid.
What is the SMILES notation for 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid?
The canonical SMILES for 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid is O=[N+]([O-])c1cc(CCS(=O)O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid?
The InChIKey is PJXSQEMZOVHKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c10-8-2-1-6(3-4-15(13)14)5-7(8)9(11)12/h1-2,5,10H,3-4H2,(H,13,14).
What are the key properties of 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid?
2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid has a molecular weight of 231.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid is sourced from PubChem (CID 54385439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).