methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate

C15H9Br2F3O4S — CID 154630998

IUPACmethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9Br2F3O4S/c1-24-14(21)8-2-10(16)6-12(3-8)25(22,23)13-5-9(15(18,19)20)4-11(17)7-13/h2-7H,1H3
InChIKeyQEKYFNNPZSUACS-UHFFFAOYSA-N
MW502.10 g/mol
LogP4.85
Rot. Bonds3

About methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate

methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate (PubChem CID 154630998) has the molecular formula C15H9Br2F3O4S and a molecular weight of 502.10 g/mol. Its IUPAC name is methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate
PubChem CID154630998
Molecular FormulaC15H9Br2F3O4S
Molecular Weight502.10 g/mol
Exact Mass499.85
IUPAC Namemethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9Br2F3O4S/c1-24-14(21)8-2-10(16)6-12(3-8)25(22,23)13-5-9(15(18,19)20)4-11(17)7-13/h2-7H,1H3
InChIKeyQEKYFNNPZSUACS-UHFFFAOYSA-N
XLogP4.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-bromo-5-methanesulfonylbenzoate
CID 22101072
Methyl 3-bromo-5-(chlorosulfonyl)benzoate
CID 43436770
Methyl 4-bromo-2-(methylsulfonyl)benzoate
CID 53393139
Methyl 3-bromo-5-sulfamoylbenzoate
CID 63839508
Methyl 3-bromo-5-(fluorosulfonyl)benzoate
CID 139023958
Methyl3-bromo-2-fluoro-5-sulfamoylbenzoate
CID 155970470
Ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate
CID 172868429
3-[(3-Bromophenyl)methylsulfinyl]-5-(trifluoromethylsulfonyl)benzoic acid
CID 21542228
3-[(3-Bromophenyl)methylsulfonyl]-5-(trifluoromethylsulfonyl)benzoic acid
CID 21542455
Methyl 2-bromo-4-fluoro-5-methylsulphonylbenzoate
CID 22101417
Methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate
CID 23373127
5-Bromo-2-fluoro-3-methanesulfonylbenzoic acid
CID 43140594

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate (CID 154630998) is methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate is COC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate?
The InChIKey is QEKYFNNPZSUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2F3O4S/c1-24-14(21)8-2-10(16)6-12(3-8)25(22,23)13-5-9(15(18,19)20)4-11(17)7-13/h2-7H,1H3.
What are the key properties of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate?
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate has a molecular weight of 502.10 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylbenzoate is sourced from PubChem (CID 154630998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).