[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate

C14H11Br2FO3S — CID 89370438

IUPAC[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate
SMILESC[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11Br2FO3S/c1-9(10-2-7-14(17)13(16)8-10)20-21(18,19)12-5-3-11(15)4-6-12/h2-9H,1H3/t9-/m0/s1
InChIKeyPQIKDSGDPVNBKF-VIFPVBQESA-N
MW438.11 g/mol
LogP4.82
Rot. Bonds4

About [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate

[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate (PubChem CID 89370438) has the molecular formula C14H11Br2FO3S and a molecular weight of 438.11 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate
PubChem CID89370438
Molecular FormulaC14H11Br2FO3S
Molecular Weight438.11 g/mol
Exact Mass435.88
IUPAC Name[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate
SMILESC[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11Br2FO3S/c1-9(10-2-7-14(17)13(16)8-10)20-21(18,19)12-5-3-11(15)4-6-12/h2-9H,1H3/t9-/m0/s1
InChIKeyPQIKDSGDPVNBKF-VIFPVBQESA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.11
LogP ≤ 54.82
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 [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate (CID 89370438) is [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate is C[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate?
The InChIKey is PQIKDSGDPVNBKF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11Br2FO3S/c1-9(10-2-7-14(17)13(16)8-10)20-21(18,19)12-5-3-11(15)4-6-12/h2-9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate?
[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate has a molecular weight of 438.11 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 89370438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).