3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid

C9H9FO4S — CID 141321139

IUPAC3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(C2CO2)c1F
InChIInChI=1S/C9H9FO4S/c1-5-8(15(11,12)13)3-2-6(9(5)10)7-4-14-7/h2-3,7H,4H2,1H3,(H,11,12,13)
InChIKeyAMEBTUIMTRVZSP-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.45
Rot. Bonds2

About 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid

3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid (PubChem CID 141321139) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid
PubChem CID141321139
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(C2CO2)c1F
InChIInChI=1S/C9H9FO4S/c1-5-8(15(11,12)13)3-2-6(9(5)10)7-4-14-7/h2-3,7H,4H2,1H3,(H,11,12,13)
InChIKeyAMEBTUIMTRVZSP-UHFFFAOYSA-N
XLogP1.45
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.45
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 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid?
The IUPAC name of 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid (CID 141321139) is 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid is Cc1c(S(=O)(=O)O)ccc(C2CO2)c1F.
What is the InChIKey of 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid?
The InChIKey is AMEBTUIMTRVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-5-8(15(11,12)13)3-2-6(9(5)10)7-4-14-7/h2-3,7H,4H2,1H3,(H,11,12,13).
What are the key properties of 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid?
3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid has a molecular weight of 232.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 141321139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).