5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid

C8H9ClO4S — CID 87294261

IUPAC5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1CCO
InChIInChI=1S/C8H9ClO4S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5,10H,3-4H2,(H,11,12,13)
InChIKeyHBDZXOJUNNAQJS-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.12
Rot. Bonds3

About 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid

5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid (PubChem CID 87294261) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
PubChem CID87294261
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1CCO
InChIInChI=1S/C8H9ClO4S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5,10H,3-4H2,(H,11,12,13)
InChIKeyHBDZXOJUNNAQJS-UHFFFAOYSA-N
XLogP1.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid?
The IUPAC name of 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid (CID 87294261) is 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)ccc1CCO.
What is the InChIKey of 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid?
The InChIKey is HBDZXOJUNNAQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5,10H,3-4H2,(H,11,12,13).
What are the key properties of 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid?
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid has a molecular weight of 236.68 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid is sourced from PubChem (CID 87294261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).