3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid

C13H16FNO4S — CID 80558204

IUPAC3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-15(2)12(16)4-3-7-20(19)11-8-9(13(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyHRTCZAHWIVPKQX-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.50
Rot. Bonds6

About 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid

3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid (PubChem CID 80558204) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
PubChem CID80558204
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-15(2)12(16)4-3-7-20(19)11-8-9(13(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyHRTCZAHWIVPKQX-UHFFFAOYSA-N
XLogP1.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
5-(2,5-difluorophenyl)sulfinylpentanoic acid
CID 61303969
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid?
The IUPAC name of 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid (CID 80558204) is 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid is CN(C)C(=O)CCCS(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid?
The InChIKey is HRTCZAHWIVPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-15(2)12(16)4-3-7-20(19)11-8-9(13(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid?
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid is sourced from PubChem (CID 80558204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).