(2,3-difluorophenyl) ethanesulfonate

C8H8F2O3S — CID 87625112

IUPAC(2,3-difluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(F)c1F
InChIInChI=1S/C8H8F2O3S/c1-2-14(11,12)13-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyJPOYVCQGTDTACY-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.69
Rot. Bonds3

About (2,3-difluorophenyl) ethanesulfonate

(2,3-difluorophenyl) ethanesulfonate (PubChem CID 87625112) has the molecular formula C8H8F2O3S and a molecular weight of 222.21 g/mol. Its IUPAC name is (2,3-difluorophenyl) ethanesulfonate.

Molecular Properties

Compound Name(2,3-difluorophenyl) ethanesulfonate
PubChem CID87625112
Molecular FormulaC8H8F2O3S
Molecular Weight222.21 g/mol
Exact Mass222.02
IUPAC Name(2,3-difluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(F)c1F
InChIInChI=1S/C8H8F2O3S/c1-2-14(11,12)13-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyJPOYVCQGTDTACY-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3-difluorophenyl) ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl) ethanesulfonate?
The IUPAC name of (2,3-difluorophenyl) ethanesulfonate (CID 87625112) is (2,3-difluorophenyl) ethanesulfonate.
What is the SMILES notation for (2,3-difluorophenyl) ethanesulfonate?
The canonical SMILES for (2,3-difluorophenyl) ethanesulfonate is CCS(=O)(=O)Oc1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl) ethanesulfonate?
The InChIKey is JPOYVCQGTDTACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3S/c1-2-14(11,12)13-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3.
What are the key properties of (2,3-difluorophenyl) ethanesulfonate?
(2,3-difluorophenyl) ethanesulfonate has a molecular weight of 222.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl) ethanesulfonate is sourced from PubChem (CID 87625112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).