RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108929
RefMet name	5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
Systematic name	5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
Synonyms	PubChem Synonyms
Exact mass	409.944612 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H12BrFO2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67446 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKey	AJFTZWGGHJXZOB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CS(=O)(=O)c1ccc(cc1)c1cc(Br)sc1c1ccc(cc1)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzenesulfonyl compounds
Distribution of 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
External Links
Pubchem CID	3177
ChEBI ID	4720
KEGG ID	C11704
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)