5-(2,5-difluorophenyl)sulfinylpentanoic acid

C11H12F2O3S — CID 61303969

IUPAC5-(2,5-difluorophenyl)sulfinylpentanoic acid
SMILESO=C(O)CCCCS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O3S/c12-8-4-5-9(13)10(7-8)17(16)6-2-1-3-11(14)15/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyNFSVZKGYFKCGDV-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.33
Rot. Bonds6

About 5-(2,5-difluorophenyl)sulfinylpentanoic acid

5-(2,5-difluorophenyl)sulfinylpentanoic acid (PubChem CID 61303969) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfinylpentanoic acid.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfinylpentanoic acid
PubChem CID61303969
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name5-(2,5-difluorophenyl)sulfinylpentanoic acid
SMILESO=C(O)CCCCS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O3S/c12-8-4-5-9(13)10(7-8)17(16)6-2-1-3-11(14)15/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyNFSVZKGYFKCGDV-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-difluorophenyl)sulfinylpentan-1-amine
CID 81328148
1-(2,5-difluorophenyl)sulfinylpentan-2-one
CID 64638329
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
2-(2,5-difluorophenyl)sulfinylacetaldehyde
CID 66223483
1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
CID 79392957
6-(2,4-difluorophenyl)sulfinylhexan-3-one
CID 106808610
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
1-(2,5-dichlorophenyl)-2-(2,5-difluorophenyl)sulfinylethanone
CID 64641141
5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843
N-(3-aminopropyl)-2-(2,5-difluorophenyl)sulfinyl-N-methylacetamide
CID 81328265

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfinylpentanoic acid?
The IUPAC name of 5-(2,5-difluorophenyl)sulfinylpentanoic acid (CID 61303969) is 5-(2,5-difluorophenyl)sulfinylpentanoic acid.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfinylpentanoic acid?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfinylpentanoic acid is O=C(O)CCCCS(=O)c1cc(F)ccc1F.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfinylpentanoic acid?
The InChIKey is NFSVZKGYFKCGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c12-8-4-5-9(13)10(7-8)17(16)6-2-1-3-11(14)15/h4-5,7H,1-3,6H2,(H,14,15).
What are the key properties of 5-(2,5-difluorophenyl)sulfinylpentanoic acid?
5-(2,5-difluorophenyl)sulfinylpentanoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfinylpentanoic acid is sourced from PubChem (CID 61303969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).