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

C8H7FO4S — CID 167078208

IUPAC2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CO2)cc1F
InChIInChI=1S/C8H7FO4S/c9-6-3-5(7-4-13-7)1-2-8(6)14(10,11)12/h1-3,7H,4H2,(H,10,11,12)
InChIKeyZTMVOGNMIBTATP-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.14
Rot. Bonds2

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

2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid (PubChem CID 167078208) has the molecular formula C8H7FO4S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid
PubChem CID167078208
Molecular FormulaC8H7FO4S
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CO2)cc1F
InChIInChI=1S/C8H7FO4S/c9-6-3-5(7-4-13-7)1-2-8(6)14(10,11)12/h1-3,7H,4H2,(H,10,11,12)
InChIKeyZTMVOGNMIBTATP-UHFFFAOYSA-N
XLogP1.14
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.14
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-(4-Methanesulfonylphenyl)oxirane
CID 16792009
3-Fluoro-4-(methoxymethyl)benzene-1-sulfonyl chloride
CID 83271808
2,6-Difluoro-4-(methoxymethyl)benzene-1-sulfonyl chloride
CID 165591045
[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
4-[2-Methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
CID 18679035
2-Fluoro-5-oxiranyl-benzenesulfonamide
CID 10987712
[1-(4-Fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
CID 13051654
2-(Fluoromethyl)-3-(4-methylsulfonylphenyl)oxirane
CID 13590078
1-(4-Fluorophenyl)ethyl 4-methylbenzenesulfonate
CID 17827691
Lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 22095106
4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 22095107

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid?
The IUPAC name of 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid (CID 167078208) is 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C2CO2)cc1F.
What is the InChIKey of 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid?
The InChIKey is ZTMVOGNMIBTATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4S/c9-6-3-5(7-4-13-7)1-2-8(6)14(10,11)12/h1-3,7H,4H2,(H,10,11,12).
What are the key properties of 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid?
2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid has a molecular weight of 218.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(oxiran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 167078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).