ethyl 2,4-dimethylbenzenesulfonate

C10H14O3S — CID 14812363

IUPACethyl 2,4-dimethylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C10H14O3S/c1-4-13-14(11,12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyIRPGOPFNTNJCJD-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2,4-dimethylbenzenesulfonate

ethyl 2,4-dimethylbenzenesulfonate (PubChem CID 14812363) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2,4-dimethylbenzenesulfonate
PubChem CID14812363
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameethyl 2,4-dimethylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C10H14O3S/c1-4-13-14(11,12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyIRPGOPFNTNJCJD-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2,4-dimethylbenzenesulfonate?
The IUPAC name of ethyl 2,4-dimethylbenzenesulfonate (CID 14812363) is ethyl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for ethyl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for ethyl 2,4-dimethylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of ethyl 2,4-dimethylbenzenesulfonate?
The InChIKey is IRPGOPFNTNJCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-4-13-14(11,12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethylbenzenesulfonate?
ethyl 2,4-dimethylbenzenesulfonate has a molecular weight of 214.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 14812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).