5-chloro-2-hydroxy-4-methylbenzenesulfonic acid

C7H7ClO4S — CID 11042323

IUPAC5-chloro-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C7H7ClO4S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3,9H,1H3,(H,10,11,12)
InChIKeyQZEPLRHZZAKWCP-UHFFFAOYSA-N
MW222.65 g/mol
LogP1.60
Rot. Bonds1

About 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid

5-chloro-2-hydroxy-4-methylbenzenesulfonic acid (PubChem CID 11042323) has the molecular formula C7H7ClO4S and a molecular weight of 222.65 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-methylbenzenesulfonic acid
PubChem CID11042323
Molecular FormulaC7H7ClO4S
Molecular Weight222.65 g/mol
Exact Mass221.98
IUPAC Name5-chloro-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C7H7ClO4S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3,9H,1H3,(H,10,11,12)
InChIKeyQZEPLRHZZAKWCP-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 51.60
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-hydroxy-4-methylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid (CID 11042323) is 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid is Cc1cc(O)c(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid?
The InChIKey is QZEPLRHZZAKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3,9H,1H3,(H,10,11,12).
What are the key properties of 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid?
5-chloro-2-hydroxy-4-methylbenzenesulfonic acid has a molecular weight of 222.65 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 11042323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).