3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid

C8H8Cl2O4S — CID 11821710

IUPAC3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid
SMILESCCc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl
InChIInChI=1S/C8H8Cl2O4S/c1-2-4-5(9)3-6(15(12,13)14)8(11)7(4)10/h3,11H,2H2,1H3,(H,12,13,14)
InChIKeyRTTKBGCGHTVPGS-UHFFFAOYSA-N
MW271.12 g/mol
LogP2.51
Rot. Bonds2

About 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid

3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid (PubChem CID 11821710) has the molecular formula C8H8Cl2O4S and a molecular weight of 271.12 g/mol. Its IUPAC name is 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid
PubChem CID11821710
Molecular FormulaC8H8Cl2O4S
Molecular Weight271.12 g/mol
Exact Mass269.95
IUPAC Name3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid
SMILESCCc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl
InChIInChI=1S/C8H8Cl2O4S/c1-2-4-5(9)3-6(15(12,13)14)8(11)7(4)10/h3,11H,2H2,1H3,(H,12,13,14)
InChIKeyRTTKBGCGHTVPGS-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 52.51
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-4-ethyl-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid (CID 11821710) is 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid is CCc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl.
What is the InChIKey of 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid?
The InChIKey is RTTKBGCGHTVPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O4S/c1-2-4-5(9)3-6(15(12,13)14)8(11)7(4)10/h3,11H,2H2,1H3,(H,12,13,14).
What are the key properties of 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid?
3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid has a molecular weight of 271.12 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-ethyl-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 11821710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).