3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one

C13H11FO4S — CID 54732461

IUPAC3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(S(=O)Cc2cccc(F)c2)c(=O)o1
InChIInChI=1S/C13H11FO4S/c1-8-5-11(15)12(13(16)18-8)19(17)7-9-3-2-4-10(14)6-9/h2-6,15H,7H2,1H3
InChIKeyIWDMFHWPYDMSAM-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.10
Rot. Bonds3

About 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one

3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54732461) has the molecular formula C13H11FO4S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54732461
Molecular FormulaC13H11FO4S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(S(=O)Cc2cccc(F)c2)c(=O)o1
InChIInChI=1S/C13H11FO4S/c1-8-5-11(15)12(13(16)18-8)19(17)7-9-3-2-4-10(14)6-9/h2-6,15H,7H2,1H3
InChIKeyIWDMFHWPYDMSAM-UHFFFAOYSA-N
XLogP2.10
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one
CID 54732516
1-fluoro-3-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 63791219
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride
CID 54712377
2-[(R)-(3-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169391
5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
CID 52504953
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one (CID 54732461) is 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(S(=O)Cc2cccc(F)c2)c(=O)o1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is IWDMFHWPYDMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4S/c1-8-5-11(15)12(13(16)18-8)19(17)7-9-3-2-4-10(14)6-9/h2-6,15H,7H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one?
3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 282.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54732461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).