2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid

C9H8F2O4S — CID 87564814

IUPAC2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(F)c(CC2CO2)c1F
InChIInChI=1S/C9H8F2O4S/c10-7-1-2-8(16(12,13)14)9(11)6(7)3-5-4-15-5/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyDFQJYHZIJNBMIW-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.15
Rot. Bonds3

About 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid

2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid (PubChem CID 87564814) has the molecular formula C9H8F2O4S and a molecular weight of 250.22 g/mol. Its IUPAC name is 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
PubChem CID87564814
Molecular FormulaC9H8F2O4S
Molecular Weight250.22 g/mol
Exact Mass250.01
IUPAC Name2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(F)c(CC2CO2)c1F
InChIInChI=1S/C9H8F2O4S/c10-7-1-2-8(16(12,13)14)9(11)6(7)3-5-4-15-5/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyDFQJYHZIJNBMIW-UHFFFAOYSA-N
XLogP1.15
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Difluorobenzyl-4-methyl benzene sulfonate
CID 171904796
2,4-Difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564325
2,4-difluoro-3-[[(2S)-oxiran-2-yl]methyl]benzenesulfonic acid
CID 87564815
2-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564840
4-Fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564849
3-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564879
3-[2-(2,4-Difluorophenyl)ethoxy]propane-1-sulfonic acid
CID 88726650
1,1,3,3,3-Pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid
CID 150146876
2-fluoro-3-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
CID 150557115
2-Fluoro-4-(oxiran-2-yl)benzenesulfonic acid
CID 167078208
3-[2-(Difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 174928305
3,4-Difluoro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 29922037

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid?
The IUPAC name of 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid (CID 87564814) is 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid.
What is the SMILES notation for 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid?
The canonical SMILES for 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(F)c(CC2CO2)c1F.
What is the InChIKey of 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid?
The InChIKey is DFQJYHZIJNBMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4S/c10-7-1-2-8(16(12,13)14)9(11)6(7)3-5-4-15-5/h1-2,5H,3-4H2,(H,12,13,14).
What are the key properties of 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid?
2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid has a molecular weight of 250.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid is sourced from PubChem (CID 87564814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).