(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate

C12H15BrF3NO5S — CID 141202986

IUPAC(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1cc([N+](C)(C)C)ccc1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15BrNO2.CHF3O3S/c1-13(2,3)8-5-6-10(12)9(7-8)11(14)15-4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyHZGSFVZHYUFHMD-UHFFFAOYSA-M
MW422.22 g/mol
LogP2.48
Rot. Bonds2

About (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate

(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 141202986) has the molecular formula C12H15BrF3NO5S and a molecular weight of 422.22 g/mol. Its IUPAC name is (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID141202986
Molecular FormulaC12H15BrF3NO5S
Molecular Weight422.22 g/mol
Exact Mass420.98
IUPAC Name(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1cc([N+](C)(C)C)ccc1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15BrNO2.CHF3O3S/c1-13(2,3)8-5-6-10(12)9(7-8)11(14)15-4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyHZGSFVZHYUFHMD-UHFFFAOYSA-M
XLogP2.48
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202980
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate (CID 141202986) is (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate is COC(=O)c1cc([N+](C)(C)C)ccc1Br.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is HZGSFVZHYUFHMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15BrNO2.CHF3O3S/c1-13(2,3)8-5-6-10(12)9(7-8)11(14)15-4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 422.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 141202986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).