2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid

C9H12O6S — CID 88790341

IUPAC2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid
SMILESCCC(O)(O)c1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C9H12O6S/c1-2-9(11,12)7-5-6(10)3-4-8(7)16(13,14)15/h3-5,10-12H,2H2,1H3,(H,13,14,15)
InChIKeyIMRBZZRNBHVOIQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.19
Rot. Bonds3

About 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid

2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid (PubChem CID 88790341) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid
PubChem CID88790341
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Name2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid
SMILESCCC(O)(O)c1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C9H12O6S/c1-2-9(11,12)7-5-6(10)3-4-8(7)16(13,14)15/h3-5,10-12H,2H2,1H3,(H,13,14,15)
InChIKeyIMRBZZRNBHVOIQ-UHFFFAOYSA-N
XLogP0.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid?
The IUPAC name of 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid (CID 88790341) is 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid is CCC(O)(O)c1cc(O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid?
The InChIKey is IMRBZZRNBHVOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S/c1-2-9(11,12)7-5-6(10)3-4-8(7)16(13,14)15/h3-5,10-12H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid?
2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid has a molecular weight of 248.26 g/mol, XLogP of 0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 88790341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).