2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid

C7H9F3O4S — CID 116628324

IUPAC2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCOC(=O)C(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3O4S/c1-14-6(13)4(5(11)12)2-3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyXSTQRJAGNMQZTM-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.50
Rot. Bonds5

About 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid

2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 116628324) has the molecular formula C7H9F3O4S and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
PubChem CID116628324
Molecular FormulaC7H9F3O4S
Molecular Weight246.21 g/mol
Exact Mass246.02
IUPAC Name2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCOC(=O)C(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3O4S/c1-14-6(13)4(5(11)12)2-3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyXSTQRJAGNMQZTM-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-2-(2,2,2-trifluoroethoxymethylsulfanyl)butanoic acid
CID 106704485
Diethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 113544060
2-Methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 114899432
Dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628317
2-Ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628325
2-Ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628326
2-[Methoxy(methylsulfanyl)methyl]butanoic acid
CID 87170245
2-(2-Ethylsulfanylethyl)propanedioic acid
CID 87754532
2-(2-Methylsulfanylethyl)propanedioic acid
CID 87755273
4-Ethylsulfanyl-2-methoxycarbonylbutanoic acid
CID 116109638
2-Methoxycarbonyl-4-methylsulfanylbutanoic acid
CID 116109639
2-Ethoxycarbonyl-4-methylsulfanylbutanoic acid
CID 116109646

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid (CID 116628324) is 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid is COC(=O)C(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is XSTQRJAGNMQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4S/c1-14-6(13)4(5(11)12)2-3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 246.21 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 116628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).