phenyl ethanesulfonate

C8H10O3S — CID 18755837

IUPACphenyl ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLJYVSUWJFYSYHT-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.42
Rot. Bonds3

About phenyl ethanesulfonate

phenyl ethanesulfonate (PubChem CID 18755837) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is phenyl ethanesulfonate.

Molecular Properties

Compound Namephenyl ethanesulfonate
PubChem CID18755837
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Namephenyl ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLJYVSUWJFYSYHT-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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 phenyl ethanesulfonate?
The IUPAC name of phenyl ethanesulfonate (CID 18755837) is phenyl ethanesulfonate.
What is the SMILES notation for phenyl ethanesulfonate?
The canonical SMILES for phenyl ethanesulfonate is CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl ethanesulfonate?
The InChIKey is LJYVSUWJFYSYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of phenyl ethanesulfonate?
phenyl ethanesulfonate has a molecular weight of 186.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl ethanesulfonate is sourced from PubChem (CID 18755837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).