4-ethylbenzenesulfonic acid

C8H9O3S+ — CID 144748480

IUPAC4-ethylbenzenesulfonic acid
SMILES[CH2+]Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1-2H2/p+1
InChIKeyDBEOKOCPTNAZKW-UHFFFAOYSA-O
MW185.22 g/mol
LogP1.31
Rot. Bonds2

About 4-ethylbenzenesulfonic acid

4-ethylbenzenesulfonic acid (PubChem CID 144748480) has the molecular formula C8H9O3S+ and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethylbenzenesulfonic acid
PubChem CID144748480
Molecular FormulaC8H9O3S+
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name4-ethylbenzenesulfonic acid
SMILES[CH2+]Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1-2H2/p+1
InChIKeyDBEOKOCPTNAZKW-UHFFFAOYSA-O
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
2-(4-sulfophenyl)acetic acid
CID 5205069
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
4-prop-2-enylbenzenesulfonic acid
CID 19098643
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
4-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 22621208
4-[bis(methoxymethyl)amino]benzenesulfonic acid
CID 58852447

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenesulfonic acid?
The IUPAC name of 4-ethylbenzenesulfonic acid (CID 144748480) is 4-ethylbenzenesulfonic acid.
What is the SMILES notation for 4-ethylbenzenesulfonic acid?
The canonical SMILES for 4-ethylbenzenesulfonic acid is [CH2+]Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-ethylbenzenesulfonic acid?
The InChIKey is DBEOKOCPTNAZKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1-2H2/p+1.
What are the key properties of 4-ethylbenzenesulfonic acid?
4-ethylbenzenesulfonic acid has a molecular weight of 185.22 g/mol, XLogP of 1.31, 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 144748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).