2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid

C11H13FO5S — CID 43332376

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccc(CS(=O)(=O)C(C)C(=O)O)cc1F
InChIInChI=1S/C11H13FO5S/c1-7(11(13)14)18(15,16)6-8-3-4-10(17-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyXCQMGLBIEOWMDB-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.22
Rot. Bonds5

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid

2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid (PubChem CID 43332376) has the molecular formula C11H13FO5S and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
PubChem CID43332376
Molecular FormulaC11H13FO5S
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccc(CS(=O)(=O)C(C)C(=O)O)cc1F
InChIInChI=1S/C11H13FO5S/c1-7(11(13)14)18(15,16)6-8-3-4-10(17-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyXCQMGLBIEOWMDB-UHFFFAOYSA-N
XLogP1.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748742
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid (CID 43332376) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid is COc1ccc(CS(=O)(=O)C(C)C(=O)O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid?
The InChIKey is XCQMGLBIEOWMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c1-7(11(13)14)18(15,16)6-8-3-4-10(17-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid?
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 43332376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).