methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate

C17H16BrFO3S — CID 54180756

IUPACmethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate
SMILESCOC(=O)CS(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C17H16BrFO3S/c1-11(23(21)10-17(20)22-2)13-5-8-15(16(19)9-13)12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyPBPUFKRHEXDOLM-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.24
Rot. Bonds5

About methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate

methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate (PubChem CID 54180756) has the molecular formula C17H16BrFO3S and a molecular weight of 399.28 g/mol. Its IUPAC name is methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate
PubChem CID54180756
Molecular FormulaC17H16BrFO3S
Molecular Weight399.28 g/mol
Exact Mass398.00
IUPAC Namemethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate
SMILESCOC(=O)CS(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C17H16BrFO3S/c1-11(23(21)10-17(20)22-2)13-5-8-15(16(19)9-13)12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyPBPUFKRHEXDOLM-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate?
The IUPAC name of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate (CID 54180756) is methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate?
The canonical SMILES for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate is COC(=O)CS(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate?
The InChIKey is PBPUFKRHEXDOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO3S/c1-11(23(21)10-17(20)22-2)13-5-8-15(16(19)9-13)12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate?
methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate has a molecular weight of 399.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate is sourced from PubChem (CID 54180756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).