1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone

C13H17FO5S — CID 64636580

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FO5S/c1-18-6-3-7-20(16,17)9-12(15)11-8-10(14)4-5-13(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJWZMFBPHCVGVHP-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.47
Rot. Bonds8

About 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone

1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone (PubChem CID 64636580) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone
PubChem CID64636580
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FO5S/c1-18-6-3-7-20(16,17)9-12(15)11-8-10(14)4-5-13(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJWZMFBPHCVGVHP-UHFFFAOYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-2-propylsulfonylethanone
CID 64641649
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylsulfonyl)ethanone
CID 64644347
1-(5-fluoro-2-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
CID 64641787
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
1-(5-fluoro-2-methoxyphenyl)-3-propoxypropan-1-one
CID 105125146
1-(5-fluoro-2-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799433
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
CID 64637916
2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
propyl 5-fluoro-2-methoxybenzoate
CID 78846828

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone (CID 64636580) is 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone is COCCCS(=O)(=O)CC(=O)c1cc(F)ccc1OC.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone?
The InChIKey is JWZMFBPHCVGVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-18-6-3-7-20(16,17)9-12(15)11-8-10(14)4-5-13(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone has a molecular weight of 304.34 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone is sourced from PubChem (CID 64636580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).