(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate

C15H16O5S2 — CID 91228094

IUPAC(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccccc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H16O5S2/c1-3-21(16,17)15-11-7-5-9-13(15)20-22(18,19)14-10-6-4-8-12(14)2/h4-11H,3H2,1-2H3
InChIKeyLDBJOTGTRNSTHD-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.56
Rot. Bonds5

About (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate

(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate (PubChem CID 91228094) has the molecular formula C15H16O5S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
PubChem CID91228094
Molecular FormulaC15H16O5S2
Molecular Weight340.42 g/mol
Exact Mass340.04
IUPAC Name(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccccc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H16O5S2/c1-3-21(16,17)15-11-7-5-9-13(15)20-22(18,19)14-10-6-4-8-12(14)2/h4-11H,3H2,1-2H3
InChIKeyLDBJOTGTRNSTHD-UHFFFAOYSA-N
XLogP2.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate?
The IUPAC name of (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate (CID 91228094) is (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate.
What is the SMILES notation for (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate?
The canonical SMILES for (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate is CCS(=O)(=O)c1ccccc1OS(=O)(=O)c1ccccc1C.
What is the InChIKey of (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate?
The InChIKey is LDBJOTGTRNSTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S2/c1-3-21(16,17)15-11-7-5-9-13(15)20-22(18,19)14-10-6-4-8-12(14)2/h4-11H,3H2,1-2H3.
What are the key properties of (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate?
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate has a molecular weight of 340.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl) 2-methylbenzenesulfonate is sourced from PubChem (CID 91228094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).