5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid

C8H9ClO4S — CID 10857471

IUPAC5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid
SMILESCCc1cc(O)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C8H9ClO4S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4,10H,2H2,1H3,(H,11,12,13)
InChIKeyMFTBMHRGXBBBOI-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.85
Rot. Bonds2

About 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid

5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid (PubChem CID 10857471) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid
PubChem CID10857471
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid
SMILESCCc1cc(O)c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C8H9ClO4S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4,10H,2H2,1H3,(H,11,12,13)
InChIKeyMFTBMHRGXBBBOI-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.85
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-4-ethyl-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid (CID 10857471) is 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid is CCc1cc(O)c(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid?
The InChIKey is MFTBMHRGXBBBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4,10H,2H2,1H3,(H,11,12,13).
What are the key properties of 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid?
5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid has a molecular weight of 236.68 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 10857471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).