2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid

C10H10F2O5S — CID 103224429

IUPAC2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H10F2O5S/c1-17-5-9(10(13)14)18(15,16)6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeyMNFBHHXNVLIXSY-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.84
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid

2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid (PubChem CID 103224429) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
PubChem CID103224429
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H10F2O5S/c1-17-5-9(10(13)14)18(15,16)6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeyMNFBHHXNVLIXSY-UHFFFAOYSA-N
XLogP0.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224424
ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
CID 64662683
2-(3,4-difluorophenyl)sulfonyl-N-(1-methoxypropan-2-yl)acetamide
CID 47218635
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
CID 64695885
N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide
CID 114163474
3-(3,4-difluorophenyl)sulfonylbutan-2-amine
CID 64644470
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate
CID 59775209
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
CID 107886675

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid (CID 103224429) is 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid is COCC(C(=O)O)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid?
The InChIKey is MNFBHHXNVLIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c1-17-5-9(10(13)14)18(15,16)6-2-3-7(11)8(12)4-6/h2-4,9H,5H2,1H3,(H,13,14).
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid?
2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid has a molecular weight of 280.25 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid is sourced from PubChem (CID 103224429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).