2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C14H17FO5S — CID 61130836

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FO5S/c1-20-13-3-2-9(7-12(13)15)6-11(14(16)17)10-4-5-21(18,19)8-10/h2-3,7,10-11H,4-6,8H2,1H3,(H,16,17)
InChIKeyFUAWIEWINRNCLY-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.51
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 61130836) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID61130836
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FO5S/c1-20-13-3-2-9(7-12(13)15)6-11(14(16)17)10-4-5-21(18,19)8-10/h2-3,7,10-11H,4-6,8H2,1H3,(H,16,17)
InChIKeyFUAWIEWINRNCLY-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 61130836) is 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(CC(C(=O)O)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is FUAWIEWINRNCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-20-13-3-2-9(7-12(13)15)6-11(14(16)17)10-4-5-21(18,19)8-10/h2-3,7,10-11H,4-6,8H2,1H3,(H,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 61130836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).