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

C14H17FO4S — CID 114346556

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1cc(F)ccc1CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FO4S/c1-9-6-12(15)3-2-10(9)7-13(14(16)17)11-4-5-20(18,19)8-11/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyMWBWAPNGDWYZSI-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.81
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid (PubChem CID 114346556) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
PubChem CID114346556
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1cc(F)ccc1CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FO4S/c1-9-6-12(15)3-2-10(9)7-13(14(16)17)11-4-5-20(18,19)8-11/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyMWBWAPNGDWYZSI-UHFFFAOYSA-N
XLogP1.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
[1-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propan-2-yl]hydrazine
CID 105340830
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid (CID 114346556) is 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid is Cc1cc(F)ccc1CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is MWBWAPNGDWYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-9-6-12(15)3-2-10(9)7-13(14(16)17)11-4-5-20(18,19)8-11/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 300.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 114346556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).