methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate

C17H17BrO5S — CID 175194519

IUPACmethyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2c(C)cc(S(C)(=O)=O)c(Br)c2C)cc1
InChIInChI=1S/C17H17BrO5S/c1-10-9-14(24(4,20)21)15(18)11(2)16(10)23-13-7-5-12(6-8-13)17(19)22-3/h5-9H,1-4H3
InChIKeyUCZXJDLIQJOREE-UHFFFAOYSA-N
MW413.29 g/mol
LogP4.05
Rot. Bonds4

About methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate

methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate (PubChem CID 175194519) has the molecular formula C17H17BrO5S and a molecular weight of 413.29 g/mol. Its IUPAC name is methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
PubChem CID175194519
Molecular FormulaC17H17BrO5S
Molecular Weight413.29 g/mol
Exact Mass412.00
IUPAC Namemethyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2c(C)cc(S(C)(=O)=O)c(Br)c2C)cc1
InChIInChI=1S/C17H17BrO5S/c1-10-9-14(24(4,20)21)15(18)11(2)16(10)23-13-7-5-12(6-8-13)17(19)22-3/h5-9H,1-4H3
InChIKeyUCZXJDLIQJOREE-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-bromo-6-methylphenoxy)benzoate
CID 170962479
methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 59575412
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 4-[(5-fluoro-2-methyl-1H-indol-3-yl)oxy]benzoate
CID 68616120
1,5-dimethyl-2-(4-methylphenoxy)-3-methylsulfonylbenzene
CID 123756567
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate?
The IUPAC name of methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate (CID 175194519) is methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate.
What is the SMILES notation for methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate?
The canonical SMILES for methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate is COC(=O)c1ccc(Oc2c(C)cc(S(C)(=O)=O)c(Br)c2C)cc1.
What is the InChIKey of methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate?
The InChIKey is UCZXJDLIQJOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5S/c1-10-9-14(24(4,20)21)15(18)11(2)16(10)23-13-7-5-12(6-8-13)17(19)22-3/h5-9H,1-4H3.
What are the key properties of methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate?
methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate has a molecular weight of 413.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate is sourced from PubChem (CID 175194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).