(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate

C14H11F3O3S — CID 87799786

IUPAC(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc(F)cc1F)Oc1ccccc1F
InChIInChI=1S/C14H11F3O3S/c15-11-6-5-10(13(17)9-11)7-8-21(18,19)20-14-4-2-1-3-12(14)16/h1-6,9H,7-8H2
InChIKeyMUHPURFKJIVOCN-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.06
Rot. Bonds5

About (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate

(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate (PubChem CID 87799786) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate
PubChem CID87799786
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc(F)cc1F)Oc1ccccc1F
InChIInChI=1S/C14H11F3O3S/c15-11-6-5-10(13(17)9-11)7-8-21(18,19)20-14-4-2-1-3-12(14)16/h1-6,9H,7-8H2
InChIKeyMUHPURFKJIVOCN-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.06
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) 2-(2,4-difluorophenyl)ethanesulfonate?
The IUPAC name of (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate (CID 87799786) is (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate.
What is the SMILES notation for (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate?
The canonical SMILES for (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate is O=S(=O)(CCc1ccc(F)cc1F)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate?
The InChIKey is MUHPURFKJIVOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S/c15-11-6-5-10(13(17)9-11)7-8-21(18,19)20-14-4-2-1-3-12(14)16/h1-6,9H,7-8H2.
What are the key properties of (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate?
(2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate has a molecular weight of 316.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-(2,4-difluorophenyl)ethanesulfonate is sourced from PubChem (CID 87799786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).