3,4-diethylbenzenesulfonic acid

C10H14O3S — CID 12540345

IUPAC3,4-diethylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)cc1CC
InChIInChI=1S/C10H14O3S/c1-3-8-5-6-10(14(11,12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyICJSSWPHIAYZMR-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.06
Rot. Bonds3

About 3,4-diethylbenzenesulfonic acid

3,4-diethylbenzenesulfonic acid (PubChem CID 12540345) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3,4-diethylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-diethylbenzenesulfonic acid
PubChem CID12540345
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3,4-diethylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)cc1CC
InChIInChI=1S/C10H14O3S/c1-3-8-5-6-10(14(11,12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyICJSSWPHIAYZMR-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.06
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 3,4-diethylbenzenesulfonic acid?
The IUPAC name of 3,4-diethylbenzenesulfonic acid (CID 12540345) is 3,4-diethylbenzenesulfonic acid.
What is the SMILES notation for 3,4-diethylbenzenesulfonic acid?
The canonical SMILES for 3,4-diethylbenzenesulfonic acid is CCc1ccc(S(=O)(=O)O)cc1CC.
What is the InChIKey of 3,4-diethylbenzenesulfonic acid?
The InChIKey is ICJSSWPHIAYZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-8-5-6-10(14(11,12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 3,4-diethylbenzenesulfonic acid?
3,4-diethylbenzenesulfonic acid has a molecular weight of 214.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylbenzenesulfonic acid is sourced from PubChem (CID 12540345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).