3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid

C9H12O5S — CID 87773616

IUPAC3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CCO)c1CO
InChIInChI=1S/C9H12O5S/c10-5-4-7-2-1-3-9(8(7)6-11)15(12,13)14/h1-3,10-11H,4-6H2,(H,12,13,14)
InChIKeyPYSRPJDQNBIJKO-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.04
Rot. Bonds4

About 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid

3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid (PubChem CID 87773616) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid
PubChem CID87773616
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CCO)c1CO
InChIInChI=1S/C9H12O5S/c10-5-4-7-2-1-3-9(8(7)6-11)15(12,13)14/h1-3,10-11H,4-6H2,(H,12,13,14)
InChIKeyPYSRPJDQNBIJKO-UHFFFAOYSA-N
XLogP-0.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2,3,4-tris(hydroxymethyl)benzenesulfonic acid
CID 175355955
2-[2-(aminomethyl)-3-(2-hydroxyethyl)phenyl]ethanol
CID 23064642
2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
CID 174810947
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
3-bromo-2-(2-bromoethyl)benzenesulfonic acid
CID 53416711
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
2-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67449324
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid?
The IUPAC name of 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid (CID 87773616) is 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid is O=S(=O)(O)c1cccc(CCO)c1CO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid?
The InChIKey is PYSRPJDQNBIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c10-5-4-7-2-1-3-9(8(7)6-11)15(12,13)14/h1-3,10-11H,4-6H2,(H,12,13,14).
What are the key properties of 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid?
3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid is sourced from PubChem (CID 87773616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).