5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid

C13H18O5S — CID 43457325

IUPAC5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
SMILESCCOCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H18O5S/c1-4-18-5-6-19(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCLWYAHYAZFFHGQ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.81
Rot. Bonds6

About 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid

5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid (PubChem CID 43457325) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
PubChem CID43457325
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
SMILESCCOCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H18O5S/c1-4-18-5-6-19(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCLWYAHYAZFFHGQ-UHFFFAOYSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid (CID 43457325) is 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid is CCOCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid?
The InChIKey is CLWYAHYAZFFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-18-5-6-19(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid?
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 43457325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).