3-chloro-4-hydroxybenzenesulfonic acid

C6H5ClO4S — CID 14006934

IUPAC3-chloro-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C6H5ClO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,(H,9,10,11)
InChIKeyTVDOSSMKISEXMV-UHFFFAOYSA-N
MW208.62 g/mol
LogP1.29
Rot. Bonds1

About 3-chloro-4-hydroxybenzenesulfonic acid

3-chloro-4-hydroxybenzenesulfonic acid (PubChem CID 14006934) has the molecular formula C6H5ClO4S and a molecular weight of 208.62 g/mol. Its IUPAC name is 3-chloro-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-hydroxybenzenesulfonic acid
PubChem CID14006934
Molecular FormulaC6H5ClO4S
Molecular Weight208.62 g/mol
Exact Mass207.96
IUPAC Name3-chloro-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C6H5ClO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,(H,9,10,11)
InChIKeyTVDOSSMKISEXMV-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.62
LogP ≤ 51.29
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 3-chloro-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-chloro-4-hydroxybenzenesulfonic acid (CID 14006934) is 3-chloro-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-chloro-4-hydroxybenzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxybenzenesulfonic acid?
The InChIKey is TVDOSSMKISEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,(H,9,10,11).
What are the key properties of 3-chloro-4-hydroxybenzenesulfonic acid?
3-chloro-4-hydroxybenzenesulfonic acid has a molecular weight of 208.62 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 14006934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).