2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

C6H9F3O4S2 — CID 151749785

IUPAC2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESCCS(=O)(=O)SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S2/c1-2-15(12,13)14-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyROGVMLBFGOHUOE-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.33
Rot. Bonds5

About 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 151749785) has the molecular formula C6H9F3O4S2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID151749785
Molecular FormulaC6H9F3O4S2
Molecular Weight266.26 g/mol
Exact Mass265.99
IUPAC Name2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESCCS(=O)(=O)SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S2/c1-2-15(12,13)14-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyROGVMLBFGOHUOE-UHFFFAOYSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-(Fluorosulfonyl)-2-methylpropanoic acid
CID 167722623
2-(Trifluoromethylsulfonyl)propanoic acid
CID 43625013
2-Methyl-2-(3,3,3-trifluoro-propane-1-sulfonyl)-propionic acid
CID 59253155
2-Methylpropanoic acid;trifluoromethanesulfonic acid
CID 87347829
(2R)-2-(trifluoromethylsulfonyl)propanoic acid
CID 87706340
3,3,3-Trifluoropropylsulfonyl propanoate
CID 91387855
(2S)-2-(trifluoromethylsulfonyl)propanoic acid
CID 93251218
Propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 160827795
Propane-2-sulfonic acid;2,2,2-trifluoroacetic acid
CID 177740297
2-(Difluoromethylsulfonyl)propanoic acid
CID 43625006
2-(2,2-Difluoroethylsulfonyl)propanoic acid
CID 60921769
3-(2,2-Difluoroethylsulfonyl)-2-methylpropanoic acid
CID 64915131

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (CID 151749785) is 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is CCS(=O)(=O)SCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is ROGVMLBFGOHUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S2/c1-2-15(12,13)14-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 266.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 151749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).