(2-fluorophenyl) ethanesulfonate

C8H9FO3S — CID 87624815

IUPAC(2-fluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1F
InChIInChI=1S/C8H9FO3S/c1-2-13(10,11)12-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
InChIKeyRHLYBYDPKMIZFY-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.55
Rot. Bonds3

About (2-fluorophenyl) ethanesulfonate

(2-fluorophenyl) ethanesulfonate (PubChem CID 87624815) has the molecular formula C8H9FO3S and a molecular weight of 204.22 g/mol. Its IUPAC name is (2-fluorophenyl) ethanesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) ethanesulfonate
PubChem CID87624815
Molecular FormulaC8H9FO3S
Molecular Weight204.22 g/mol
Exact Mass204.03
IUPAC Name(2-fluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1F
InChIInChI=1S/C8H9FO3S/c1-2-13(10,11)12-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
InChIKeyRHLYBYDPKMIZFY-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.55
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 (2-fluorophenyl) ethanesulfonate?
The IUPAC name of (2-fluorophenyl) ethanesulfonate (CID 87624815) is (2-fluorophenyl) ethanesulfonate.
What is the SMILES notation for (2-fluorophenyl) ethanesulfonate?
The canonical SMILES for (2-fluorophenyl) ethanesulfonate is CCS(=O)(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) ethanesulfonate?
The InChIKey is RHLYBYDPKMIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3S/c1-2-13(10,11)12-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3.
What are the key properties of (2-fluorophenyl) ethanesulfonate?
(2-fluorophenyl) ethanesulfonate has a molecular weight of 204.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) ethanesulfonate is sourced from PubChem (CID 87624815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).