4-(4-ethoxyphenyl)benzenesulfonic acid

C14H14O4S — CID 87969611

IUPAC4-(4-ethoxyphenyl)benzenesulfonic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H14O4S/c1-2-18-13-7-3-11(4-8-13)12-5-9-14(10-6-12)19(15,16)17/h3-10H,2H2,1H3,(H,15,16,17)
InChIKeyOIMRVOQNCFNDIH-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.00
Rot. Bonds4

About 4-(4-ethoxyphenyl)benzenesulfonic acid

4-(4-ethoxyphenyl)benzenesulfonic acid (PubChem CID 87969611) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)benzenesulfonic acid
PubChem CID87969611
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name4-(4-ethoxyphenyl)benzenesulfonic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H14O4S/c1-2-18-13-7-3-11(4-8-13)12-5-9-14(10-6-12)19(15,16)17/h3-10H,2H2,1H3,(H,15,16,17)
InChIKeyOIMRVOQNCFNDIH-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.00
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-ethoxybenzenesulfonic acid
CID 7013020
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid
CID 141184916
CID 131845691
CID 131845691
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)benzenesulfonic acid?
The IUPAC name of 4-(4-ethoxyphenyl)benzenesulfonic acid (CID 87969611) is 4-(4-ethoxyphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)benzenesulfonic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)benzenesulfonic acid is CCOc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)benzenesulfonic acid?
The InChIKey is OIMRVOQNCFNDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-2-18-13-7-3-11(4-8-13)12-5-9-14(10-6-12)19(15,16)17/h3-10H,2H2,1H3,(H,15,16,17).
What are the key properties of 4-(4-ethoxyphenyl)benzenesulfonic acid?
4-(4-ethoxyphenyl)benzenesulfonic acid has a molecular weight of 278.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)benzenesulfonic acid is sourced from PubChem (CID 87969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).