[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate

C9H7Br2F3O3S — CID 174592547

IUPAC[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(CCBr)c1)C(F)(F)F
InChIInChI=1S/C9H7Br2F3O3S/c10-4-3-6-5-7(1-2-8(6)11)17-18(15,16)9(12,13)14/h1-2,5H,3-4H2
InChIKeyVSXLOGZTKKPLFB-UHFFFAOYSA-N
MW412.02 g/mol
LogP3.61
Rot. Bonds4

About [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate

[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate (PubChem CID 174592547) has the molecular formula C9H7Br2F3O3S and a molecular weight of 412.02 g/mol. Its IUPAC name is [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate
PubChem CID174592547
Molecular FormulaC9H7Br2F3O3S
Molecular Weight412.02 g/mol
Exact Mass409.84
IUPAC Name[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(CCBr)c1)C(F)(F)F
InChIInChI=1S/C9H7Br2F3O3S/c10-4-3-6-5-7(1-2-8(6)11)17-18(15,16)9(12,13)14/h1-2,5H,3-4H2
InChIKeyVSXLOGZTKKPLFB-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-3,5-dimethylphenyl trifluoromethanesulfonate
CID 57978838
2-(Bromomethyl)phenyl trifluoromethanesulfonate
CID 71350324
(11,13,15-Tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate
CID 122203246
(11-Bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate
CID 54756756
(4-Bromo-2-ethylphenyl) trifluoromethanesulfonate
CID 22316821
(4-Bromo-2-methylphenyl) trifluoromethanesulfonate
CID 22390461
[4-Bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
CID 22574872
4-Bromo-2-isopropylphenyl trifluoromethanesulfonate
CID 23134099
4-Bromo-3-methylphenyl trifluoromethanesulphonate
CID 59928347
O-[4-bromo-3-(trifluoromethyl)phenyl]hydroxylamine
CID 68896582
[4-Bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87367295
[4-Bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate
CID 87367527

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate (CID 174592547) is [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Br)c(CCBr)c1)C(F)(F)F.
What is the InChIKey of [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is VSXLOGZTKKPLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O3S/c10-4-3-6-5-7(1-2-8(6)11)17-18(15,16)9(12,13)14/h1-2,5H,3-4H2.
What are the key properties of [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
[4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 412.02 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2-bromoethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174592547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).