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

C13H15ClO4S — CID 60794066

IUPAC3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClO4S/c14-11-3-1-9(2-4-11)7-12(13(15)16)10-5-6-19(17,18)8-10/h1-4,10,12H,5-8H2,(H,15,16)
InChIKeyGIMHLPGZZMLSCS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.02
Rot. Bonds4

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

3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 60794066) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID60794066
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClO4S/c14-11-3-1-9(2-4-11)7-12(13(15)16)10-5-6-19(17,18)8-10/h1-4,10,12H,5-8H2,(H,15,16)
InChIKeyGIMHLPGZZMLSCS-UHFFFAOYSA-N
XLogP2.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
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-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
CID 79418786
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
CID 114334150
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
CID 54982854
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid (CID 60794066) is 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is GIMHLPGZZMLSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c14-11-3-1-9(2-4-11)7-12(13(15)16)10-5-6-19(17,18)8-10/h1-4,10,12H,5-8H2,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid?
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 302.78 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid is sourced from PubChem (CID 60794066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).