3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

C13H17FO5S — CID 117489578

IUPAC3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc(F)cc1S(C)(=O)=O
InChIInChI=1S/C13H17FO5S/c1-13(2,12(15)16)7-8-5-9(14)6-10(11(8)19-3)20(4,17)18/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyPZTJLGNLQRXIFF-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.89
Rot. Bonds5

About 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117489578) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117489578
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc(F)cc1S(C)(=O)=O
InChIInChI=1S/C13H17FO5S/c1-13(2,12(15)16)7-8-5-9(14)6-10(11(8)19-3)20(4,17)18/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyPZTJLGNLQRXIFF-UHFFFAOYSA-N
XLogP1.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117470379
1-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propan-2-ol
CID 117410056
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 117472164

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (CID 117489578) is 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is COc1c(CC(C)(C)C(=O)O)cc(F)cc1S(C)(=O)=O.
What is the InChIKey of 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is PZTJLGNLQRXIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-13(2,12(15)16)7-8-5-9(14)6-10(11(8)19-3)20(4,17)18/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117489578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).