methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate

C10H8BrF3O4S — CID 142587798

IUPACmethyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(Br)c(C)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O4S/c1-5-7(11)3-6(9(15)18-2)4-8(5)19(16,17)10(12,13)14/h3-4H,1-2H3
InChIKeyRKDHMXMJKBWUJE-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.84
Rot. Bonds2

About methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate

methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate (PubChem CID 142587798) has the molecular formula C10H8BrF3O4S and a molecular weight of 361.14 g/mol. Its IUPAC name is methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate
PubChem CID142587798
Molecular FormulaC10H8BrF3O4S
Molecular Weight361.14 g/mol
Exact Mass359.93
IUPAC Namemethyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(Br)c(C)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O4S/c1-5-7(11)3-6(9(15)18-2)4-8(5)19(16,17)10(12,13)14/h3-4H,1-2H3
InChIKeyRKDHMXMJKBWUJE-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785
methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027140
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-4-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 81488768

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate (CID 142587798) is methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate is COC(=O)c1cc(Br)c(C)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate?
The InChIKey is RKDHMXMJKBWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O4S/c1-5-7(11)3-6(9(15)18-2)4-8(5)19(16,17)10(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate?
methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate has a molecular weight of 361.14 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 142587798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).