2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid

C9H8F2O4S — CID 87564325

IUPAC2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(CC2CO2)c(F)cc1F
InChIInChI=1S/C9H8F2O4S/c10-7-3-8(11)9(16(12,13)14)2-5(7)1-6-4-15-6/h2-3,6H,1,4H2,(H,12,13,14)
InChIKeySWFBHKZPZJYTPV-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.15
Rot. Bonds3

About 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid

2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid (PubChem CID 87564325) has the molecular formula C9H8F2O4S and a molecular weight of 250.22 g/mol. Its IUPAC name is 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
PubChem CID87564325
Molecular FormulaC9H8F2O4S
Molecular Weight250.22 g/mol
Exact Mass250.01
IUPAC Name2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(CC2CO2)c(F)cc1F
InChIInChI=1S/C9H8F2O4S/c10-7-3-8(11)9(16(12,13)14)2-5(7)1-6-4-15-6/h2-3,6H,1,4H2,(H,12,13,14)
InChIKeySWFBHKZPZJYTPV-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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid?
The IUPAC name of 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid (CID 87564325) is 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid.
What is the SMILES notation for 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid?
The canonical SMILES for 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid is O=S(=O)(O)c1cc(CC2CO2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid?
The InChIKey is SWFBHKZPZJYTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4S/c10-7-3-8(11)9(16(12,13)14)2-5(7)1-6-4-15-6/h2-3,6H,1,4H2,(H,12,13,14).
What are the key properties of 2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid?
2,4-difluoro-5-(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-5-(oxiran-2-ylmethyl)benzenesulfonic acid is sourced from PubChem (CID 87564325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).