3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid

C7H6Cl2O4S — CID 146601676

IUPAC3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(Cl)c(O)c1S(=O)(=O)O
InChIInChI=1S/C7H6Cl2O4S/c1-3-4(8)2-5(9)6(10)7(3)14(11,12)13/h2,10H,1H3,(H,11,12,13)
InChIKeyYOZJKDZUKFYOEI-UHFFFAOYSA-N
MW257.09 g/mol
LogP2.25
Rot. Bonds1

About 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid

3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid (PubChem CID 146601676) has the molecular formula C7H6Cl2O4S and a molecular weight of 257.09 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
PubChem CID146601676
Molecular FormulaC7H6Cl2O4S
Molecular Weight257.09 g/mol
Exact Mass255.94
IUPAC Name3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(Cl)c(O)c1S(=O)(=O)O
InChIInChI=1S/C7H6Cl2O4S/c1-3-4(8)2-5(9)6(10)7(3)14(11,12)13/h2,10H,1H3,(H,11,12,13)
InChIKeyYOZJKDZUKFYOEI-UHFFFAOYSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 52.25
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 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid?
The IUPAC name of 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid (CID 146601676) is 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid is Cc1c(Cl)cc(Cl)c(O)c1S(=O)(=O)O.
What is the InChIKey of 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid?
The InChIKey is YOZJKDZUKFYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4S/c1-3-4(8)2-5(9)6(10)7(3)14(11,12)13/h2,10H,1H3,(H,11,12,13).
What are the key properties of 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid?
3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid has a molecular weight of 257.09 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid is sourced from PubChem (CID 146601676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).