ethyl benzenesulfonate

C8H10O3S — CID 10585

IUPACethyl benzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyXDRMBCMMABGNMM-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.41
Rot. Bonds3

About ethyl benzenesulfonate

ethyl benzenesulfonate (PubChem CID 10585) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is ethyl benzenesulfonate.

Molecular Properties

Compound Nameethyl benzenesulfonate
PubChem CID10585
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Nameethyl benzenesulfonate
SMILESCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyXDRMBCMMABGNMM-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.41
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 benzenesulfonate?
The IUPAC name of ethyl benzenesulfonate (CID 10585) is ethyl benzenesulfonate.
What is the SMILES notation for ethyl benzenesulfonate?
The canonical SMILES for ethyl benzenesulfonate is CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl benzenesulfonate?
The InChIKey is XDRMBCMMABGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl benzenesulfonate?
ethyl benzenesulfonate has a molecular weight of 186.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzenesulfonate is sourced from PubChem (CID 10585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).