4-ethoxybenzenesulfonic acid

C8H10O4S — CID 7013020

IUPAC4-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O4S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyZHNFOHFZWIRCNY-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.33
Rot. Bonds3

About 4-ethoxybenzenesulfonic acid

4-ethoxybenzenesulfonic acid (PubChem CID 7013020) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-ethoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-ethoxybenzenesulfonic acid
PubChem CID7013020
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name4-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O4S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyZHNFOHFZWIRCNY-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
CID 131845691
CID 131845691
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901

Frequently Asked Questions

What is the IUPAC name of 4-ethoxybenzenesulfonic acid?
The IUPAC name of 4-ethoxybenzenesulfonic acid (CID 7013020) is 4-ethoxybenzenesulfonic acid.
What is the SMILES notation for 4-ethoxybenzenesulfonic acid?
The canonical SMILES for 4-ethoxybenzenesulfonic acid is CCOc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-ethoxybenzenesulfonic acid?
The InChIKey is ZHNFOHFZWIRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11).
What are the key properties of 4-ethoxybenzenesulfonic acid?
4-ethoxybenzenesulfonic acid has a molecular weight of 202.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybenzenesulfonic acid is sourced from PubChem (CID 7013020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).