methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate

C16H14BrClO5S — CID 69213027

IUPACmethyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(=O)OC)c2)c(Cl)c1Br
InChIInChI=1S/C16H14BrClO5S/c1-3-24(20,21)13-8-7-12(15(18)14(13)17)23-11-6-4-5-10(9-11)16(19)22-2/h4-9H,3H2,1-2H3
InChIKeyVLSGIRYFPNABAD-UHFFFAOYSA-N
MW433.71 g/mol
LogP4.47
Rot. Bonds5

About methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate

methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate (PubChem CID 69213027) has the molecular formula C16H14BrClO5S and a molecular weight of 433.71 g/mol. Its IUPAC name is methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate
PubChem CID69213027
Molecular FormulaC16H14BrClO5S
Molecular Weight433.71 g/mol
Exact Mass431.94
IUPAC Namemethyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(=O)OC)c2)c(Cl)c1Br
InChIInChI=1S/C16H14BrClO5S/c1-3-24(20,21)13-8-7-12(15(18)14(13)17)23-11-6-4-5-10(9-11)16(19)22-2/h4-9H,3H2,1-2H3
InChIKeyVLSGIRYFPNABAD-UHFFFAOYSA-N
XLogP4.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-amino-4-chlorophenoxy)benzoate
CID 26189305
3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687
methyl 3-ethoxybenzoate
CID 3267781
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
CID 159558349
CID 159558349
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-[(4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167505464

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate?
The IUPAC name of methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate (CID 69213027) is methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate.
What is the SMILES notation for methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate?
The canonical SMILES for methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate is CCS(=O)(=O)c1ccc(Oc2cccc(C(=O)OC)c2)c(Cl)c1Br.
What is the InChIKey of methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate?
The InChIKey is VLSGIRYFPNABAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO5S/c1-3-24(20,21)13-8-7-12(15(18)14(13)17)23-11-6-4-5-10(9-11)16(19)22-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate?
methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate has a molecular weight of 433.71 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate is sourced from PubChem (CID 69213027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).