4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid

C12H15FO5S2 — CID 106728552

IUPAC4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
SMILESCC(C)S(=O)(=O)CCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FO5S2/c1-8(2)20(17,18)6-5-19(16)11-7-9(12(14)15)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyQFXLFPVMNJYRPS-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.45
Rot. Bonds6

About 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid

4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid (PubChem CID 106728552) has the molecular formula C12H15FO5S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
PubChem CID106728552
Molecular FormulaC12H15FO5S2
Molecular Weight322.38 g/mol
Exact Mass322.03
IUPAC Name4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
SMILESCC(C)S(=O)(=O)CCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FO5S2/c1-8(2)20(17,18)6-5-19(16)11-7-9(12(14)15)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyQFXLFPVMNJYRPS-UHFFFAOYSA-N
XLogP1.45
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 80558161
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
CID 80558184
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
CID 106716870
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid (CID 106728552) is 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid is CC(C)S(=O)(=O)CCS(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid?
The InChIKey is QFXLFPVMNJYRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S2/c1-8(2)20(17,18)6-5-19(16)11-7-9(12(14)15)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid?
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid has a molecular weight of 322.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid is sourced from PubChem (CID 106728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).