3,5-diethyl-4-methylbenzenesulfonic acid

C11H16O3S — CID 59753207

IUPAC3,5-diethyl-4-methylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(CC)c1C
InChIInChI=1S/C11H16O3S/c1-4-9-6-11(15(12,13)14)7-10(5-2)8(9)3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyUKKRMLMBOUBYCC-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.37
Rot. Bonds3

About 3,5-diethyl-4-methylbenzenesulfonic acid

3,5-diethyl-4-methylbenzenesulfonic acid (PubChem CID 59753207) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3,5-diethyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-diethyl-4-methylbenzenesulfonic acid
PubChem CID59753207
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3,5-diethyl-4-methylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(CC)c1C
InChIInChI=1S/C11H16O3S/c1-4-9-6-11(15(12,13)14)7-10(5-2)8(9)3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyUKKRMLMBOUBYCC-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.37
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 3,5-diethyl-4-methylbenzenesulfonic acid?
The IUPAC name of 3,5-diethyl-4-methylbenzenesulfonic acid (CID 59753207) is 3,5-diethyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3,5-diethyl-4-methylbenzenesulfonic acid?
The canonical SMILES for 3,5-diethyl-4-methylbenzenesulfonic acid is CCc1cc(S(=O)(=O)O)cc(CC)c1C.
What is the InChIKey of 3,5-diethyl-4-methylbenzenesulfonic acid?
The InChIKey is UKKRMLMBOUBYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-9-6-11(15(12,13)14)7-10(5-2)8(9)3/h6-7H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 3,5-diethyl-4-methylbenzenesulfonic acid?
3,5-diethyl-4-methylbenzenesulfonic acid has a molecular weight of 228.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 59753207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).