3-butylsulfinyl-4-fluorobenzoic acid

C11H13FO3S — CID 80558161

IUPAC3-butylsulfinyl-4-fluorobenzoic acid
SMILESCCCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO3S/c1-2-3-6-16(15)10-7-8(11(13)14)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyMYDPSMGQCHLESD-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.43
Rot. Bonds5

About 3-butylsulfinyl-4-fluorobenzoic acid

3-butylsulfinyl-4-fluorobenzoic acid (PubChem CID 80558161) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-butylsulfinyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-butylsulfinyl-4-fluorobenzoic acid
PubChem CID80558161
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-butylsulfinyl-4-fluorobenzoic acid
SMILESCCCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO3S/c1-2-3-6-16(15)10-7-8(11(13)14)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyMYDPSMGQCHLESD-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
CID 107453518
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
5-(2,5-difluorophenyl)sulfinylpentanoic acid
CID 61303969
4-fluoro-3-propylbenzoic acid
CID 11745258

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfinyl-4-fluorobenzoic acid?
The IUPAC name of 3-butylsulfinyl-4-fluorobenzoic acid (CID 80558161) is 3-butylsulfinyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-butylsulfinyl-4-fluorobenzoic acid?
The canonical SMILES for 3-butylsulfinyl-4-fluorobenzoic acid is CCCCS(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-butylsulfinyl-4-fluorobenzoic acid?
The InChIKey is MYDPSMGQCHLESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-2-3-6-16(15)10-7-8(11(13)14)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 3-butylsulfinyl-4-fluorobenzoic acid?
3-butylsulfinyl-4-fluorobenzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfinyl-4-fluorobenzoic acid is sourced from PubChem (CID 80558161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).