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

C17H16BrFO4S — CID 54332104

IUPACmethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C17H16BrFO4S/c1-11(24(21,22)10-17(20)23-2)13-5-8-15(16(19)9-13)12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeySZBDRHHUXYDDBH-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.90
Rot. Bonds5

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

methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate (PubChem CID 54332104) has the molecular formula C17H16BrFO4S and a molecular weight of 415.28 g/mol. Its IUPAC name is methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate
PubChem CID54332104
Molecular FormulaC17H16BrFO4S
Molecular Weight415.28 g/mol
Exact Mass413.99
IUPAC Namemethyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C17H16BrFO4S/c1-11(24(21,22)10-17(20)23-2)13-5-8-15(16(19)9-13)12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeySZBDRHHUXYDDBH-UHFFFAOYSA-N
XLogP3.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate?
The IUPAC name of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate (CID 54332104) is methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate?
The canonical SMILES for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate is COC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate?
The InChIKey is SZBDRHHUXYDDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO4S/c1-11(24(21,22)10-17(20)23-2)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]ethylsulfonyl]acetate?
methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate has a molecular weight of 415.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate is sourced from PubChem (CID 54332104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).