4-ethylbenzenesulfonic acid

C8H10O3S — CID 7402

IUPAC4-ethylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyBRIXOPDYGQCZFO-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.50
Rot. Bonds2

About 4-ethylbenzenesulfonic acid

4-ethylbenzenesulfonic acid (PubChem CID 7402) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethylbenzenesulfonic acid
PubChem CID7402
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name4-ethylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyBRIXOPDYGQCZFO-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethylbenzenesulfonic acid?
The IUPAC name of 4-ethylbenzenesulfonic acid (CID 7402) is 4-ethylbenzenesulfonic acid.
What is the SMILES notation for 4-ethylbenzenesulfonic acid?
The canonical SMILES for 4-ethylbenzenesulfonic acid is CCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-ethylbenzenesulfonic acid?
The InChIKey is BRIXOPDYGQCZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11).
What are the key properties of 4-ethylbenzenesulfonic acid?
4-ethylbenzenesulfonic acid has a molecular weight of 186.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenesulfonic acid is sourced from PubChem (CID 7402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).