3-ethyl-4-methyl-5-propoxybenzenesulfonic acid

C12H18O4S — CID 166683046

IUPAC3-ethyl-4-methyl-5-propoxybenzenesulfonic acid
SMILESCCCOc1cc(S(=O)(=O)O)cc(CC)c1C
InChIInChI=1S/C12H18O4S/c1-4-6-16-12-8-11(17(13,14)15)7-10(5-2)9(12)3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyLGQQXUIMCKOUKB-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.59
Rot. Bonds5

About 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid

3-ethyl-4-methyl-5-propoxybenzenesulfonic acid (PubChem CID 166683046) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-propoxybenzenesulfonic acid
PubChem CID166683046
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-ethyl-4-methyl-5-propoxybenzenesulfonic acid
SMILESCCCOc1cc(S(=O)(=O)O)cc(CC)c1C
InChIInChI=1S/C12H18O4S/c1-4-6-16-12-8-11(17(13,14)15)7-10(5-2)9(12)3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyLGQQXUIMCKOUKB-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid?
The IUPAC name of 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid (CID 166683046) is 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid?
The canonical SMILES for 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid is CCCOc1cc(S(=O)(=O)O)cc(CC)c1C.
What is the InChIKey of 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid?
The InChIKey is LGQQXUIMCKOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-4-6-16-12-8-11(17(13,14)15)7-10(5-2)9(12)3/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid?
3-ethyl-4-methyl-5-propoxybenzenesulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-propoxybenzenesulfonic acid is sourced from PubChem (CID 166683046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).