2-(2,6-difluorobenzoyl)oxyethanesulfonic acid

C9H8F2O5S — CID 129061837

IUPAC2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1c(F)cccc1F
InChIInChI=1S/C9H8F2O5S/c10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15/h1-3H,4-5H2,(H,13,14,15)
InChIKeyFJRKRWSXYHQCPA-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.01
Rot. Bonds4

About 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid

2-(2,6-difluorobenzoyl)oxyethanesulfonic acid (PubChem CID 129061837) has the molecular formula C9H8F2O5S and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
PubChem CID129061837
Molecular FormulaC9H8F2O5S
Molecular Weight266.22 g/mol
Exact Mass266.01
IUPAC Name2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1c(F)cccc1F
InChIInChI=1S/C9H8F2O5S/c10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15/h1-3H,4-5H2,(H,13,14,15)
InChIKeyFJRKRWSXYHQCPA-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
ethyl 2,6-difluorobenzoate
CID 519631
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2-methylpropyl 2,6-difluorobenzoate
CID 587969
propyl 2-amino-6-fluorobenzoate
CID 43443196
propyl 2-fluoro-6-methylbenzoate
CID 135122544
propyl 2-chloro-6-fluorobenzoate
CID 43389524
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
carbamoyl 2,6-difluorobenzoate
CID 175511176

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid (CID 129061837) is 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid?
The InChIKey is FJRKRWSXYHQCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O5S/c10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15/h1-3H,4-5H2,(H,13,14,15).
What are the key properties of 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid?
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid has a molecular weight of 266.22 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).