2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid

C17H20O4S — CID 88647875

IUPAC2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1CCOc1ccccc1
InChIInChI=1S/C17H20O4S/c1-12-11-13(2)17(22(18,19)20)14(3)16(12)9-10-21-15-7-5-4-6-8-15/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyOROBFVSDRKCNEX-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.48
Rot. Bonds5

About 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid

2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid (PubChem CID 88647875) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid
PubChem CID88647875
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1CCOc1ccccc1
InChIInChI=1S/C17H20O4S/c1-12-11-13(2)17(22(18,19)20)14(3)16(12)9-10-21-15-7-5-4-6-8-15/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyOROBFVSDRKCNEX-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.48
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 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid?
The IUPAC name of 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid (CID 88647875) is 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid.
What is the SMILES notation for 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid?
The canonical SMILES for 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1CCOc1ccccc1.
What is the InChIKey of 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid?
The InChIKey is OROBFVSDRKCNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-12-11-13(2)17(22(18,19)20)14(3)16(12)9-10-21-15-7-5-4-6-8-15/h4-8,11H,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid?
2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-(2-phenoxyethyl)benzenesulfonic acid is sourced from PubChem (CID 88647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).