3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid

C13H14ClFO4S — CID 103038706

IUPAC3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClFO4S/c14-11-6-8(1-2-12(11)15)5-10(13(16)17)9-3-4-20(18,19)7-9/h1-2,6,9-10H,3-5,7H2,(H,16,17)
InChIKeyOXCCMRPSUZUHLZ-UHFFFAOYSA-N
MW320.77 g/mol
LogP2.16
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid

3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 103038706) has the molecular formula C13H14ClFO4S and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID103038706
Molecular FormulaC13H14ClFO4S
Molecular Weight320.77 g/mol
Exact Mass320.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClFO4S/c14-11-6-8(1-2-12(11)15)5-10(13(16)17)9-3-4-20(18,19)7-9/h1-2,6,9-10H,3-5,7H2,(H,16,17)
InChIKeyOXCCMRPSUZUHLZ-UHFFFAOYSA-N
XLogP2.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid (CID 103038706) is 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid is O=C(O)C(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is OXCCMRPSUZUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4S/c14-11-6-8(1-2-12(11)15)5-10(13(16)17)9-3-4-20(18,19)7-9/h1-2,6,9-10H,3-5,7H2,(H,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 320.77 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid is sourced from PubChem (CID 103038706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).