methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate

C14H9Br2FO4S — CID 142587807

IUPACmethyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H9Br2FO4S/c1-21-14(18)8-2-9(15)5-12(3-8)22(19,20)13-6-10(16)4-11(17)7-13/h2-7H,1H3
InChIKeyVNTKXUCNTXIZSC-UHFFFAOYSA-N
MW452.10 g/mol
LogP3.97
Rot. Bonds3

About methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate

methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate (PubChem CID 142587807) has the molecular formula C14H9Br2FO4S and a molecular weight of 452.10 g/mol. Its IUPAC name is methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
PubChem CID142587807
Molecular FormulaC14H9Br2FO4S
Molecular Weight452.10 g/mol
Exact Mass449.86
IUPAC Namemethyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H9Br2FO4S/c1-21-14(18)8-2-9(15)5-12(3-8)22(19,20)13-6-10(16)4-11(17)7-13/h2-7H,1H3
InChIKeyVNTKXUCNTXIZSC-UHFFFAOYSA-N
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate
CID 142587809
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
3-bromo-5-fluorobenzenesulfonamide
CID 118572967
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068903
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate (CID 142587807) is methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate is COC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(F)cc(Br)c2)c1.
What is the InChIKey of methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate?
The InChIKey is VNTKXUCNTXIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO4S/c1-21-14(18)8-2-9(15)5-12(3-8)22(19,20)13-6-10(16)4-11(17)7-13/h2-7H,1H3.
What are the key properties of methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate?
methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate has a molecular weight of 452.10 g/mol, XLogP of 3.97, 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-fluorophenyl)sulfonylbenzoate is sourced from PubChem (CID 142587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).