2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate

C15H12BrF3O3S — CID 23000986

IUPAC2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3O3S/c16-13-4-6-14(7-5-13)23(20,21)22-9-8-11-2-1-3-12(10-11)15(17,18)19/h1-7,10H,8-9H2
InChIKeyBTMGVZQQJBVQQB-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.42
Rot. Bonds5

About 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate

2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate (PubChem CID 23000986) has the molecular formula C15H12BrF3O3S and a molecular weight of 409.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate
PubChem CID23000986
Molecular FormulaC15H12BrF3O3S
Molecular Weight409.22 g/mol
Exact Mass407.96
IUPAC Name2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3O3S/c16-13-4-6-14(7-5-13)23(20,21)22-9-8-11-2-1-3-12(10-11)15(17,18)19/h1-7,10H,8-9H2
InChIKeyBTMGVZQQJBVQQB-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate (CID 23000986) is 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate is O=S(=O)(OCCc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate?
The InChIKey is BTMGVZQQJBVQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O3S/c16-13-4-6-14(7-5-13)23(20,21)22-9-8-11-2-1-3-12(10-11)15(17,18)19/h1-7,10H,8-9H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate?
2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate has a molecular weight of 409.22 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 23000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).