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

C9H9FO4S — CID 87564849

IUPAC4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(F)cc1CC1CO1
InChIInChI=1S/C9H9FO4S/c10-7-1-2-9(15(11,12)13)6(3-7)4-8-5-14-8/h1-3,8H,4-5H2,(H,11,12,13)
InChIKeyPIGWMVFHYRVERB-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.01
Rot. Bonds3

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

4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid (PubChem CID 87564849) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
PubChem CID87564849
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(F)cc1CC1CO1
InChIInChI=1S/C9H9FO4S/c10-7-1-2-9(15(11,12)13)6(3-7)4-8-5-14-8/h1-3,8H,4-5H2,(H,11,12,13)
InChIKeyPIGWMVFHYRVERB-UHFFFAOYSA-N
XLogP1.01
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.01
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
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2-[2-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131269
2,4-Difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564325
2,4-Difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564814
2,4-difluoro-3-[[(2S)-oxiran-2-yl]methyl]benzenesulfonic acid
CID 87564815
2-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564840
3-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564879
2-(2-Fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
3-[2-(2,4-Difluorophenyl)ethoxy]propane-1-sulfonic acid
CID 88726650
3-[2-(4-Fluorophenyl)ethoxy]propane-1-sulfonic acid
CID 88726810
3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
CID 90354682

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid?
The IUPAC name of 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid (CID 87564849) is 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid.
What is the SMILES notation for 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid?
The canonical SMILES for 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(F)cc1CC1CO1.
What is the InChIKey of 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid?
The InChIKey is PIGWMVFHYRVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c10-7-1-2-9(15(11,12)13)6(3-7)4-8-5-14-8/h1-3,8H,4-5H2,(H,11,12,13).
What are the key properties of 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid?
4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid has a molecular weight of 232.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid is sourced from PubChem (CID 87564849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).