4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid

C11H13FO4S — CID 80558184

IUPAC4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
SMILESCOCC(C)S(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO4S/c1-7(6-16-2)17(15)10-5-8(11(13)14)3-4-9(10)12/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyCPSUBRUQWHRQHQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.67
Rot. Bonds5

About 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid

4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid (PubChem CID 80558184) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
PubChem CID80558184
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
SMILESCOCC(C)S(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO4S/c1-7(6-16-2)17(15)10-5-8(11(13)14)3-4-9(10)12/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyCPSUBRUQWHRQHQ-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048172
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
2-(1-methoxypropan-2-ylsulfinyl)-4-methylaniline
CID 81184073
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
CID 107453518

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid (CID 80558184) is 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid is COCC(C)S(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid?
The InChIKey is CPSUBRUQWHRQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-7(6-16-2)17(15)10-5-8(11(13)14)3-4-9(10)12/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid?
4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid is sourced from PubChem (CID 80558184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).