1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene

C14H14BrFO2S — CID 104521595

IUPAC1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene
SMILESCC(C(Br)c1ccc(F)c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C14H14BrFO2S/c1-9(19(2,17)18)14(15)12-7-8-13(16)11-6-4-3-5-10(11)12/h3-9,14H,1-2H3
InChIKeyKXNJBUBKMJCKGM-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.85
Rot. Bonds3

About 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene

1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene (PubChem CID 104521595) has the molecular formula C14H14BrFO2S and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene.

Molecular Properties

Compound Name1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene
PubChem CID104521595
Molecular FormulaC14H14BrFO2S
Molecular Weight345.23 g/mol
Exact Mass343.99
IUPAC Name1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene
SMILESCC(C(Br)c1ccc(F)c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C14H14BrFO2S/c1-9(19(2,17)18)14(15)12-7-8-13(16)11-6-4-3-5-10(11)12/h3-9,14H,1-2H3
InChIKeyKXNJBUBKMJCKGM-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene?
The IUPAC name of 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene (CID 104521595) is 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene.
What is the SMILES notation for 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene?
The canonical SMILES for 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene is CC(C(Br)c1ccc(F)c2ccccc12)S(C)(=O)=O.
What is the InChIKey of 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene?
The InChIKey is KXNJBUBKMJCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO2S/c1-9(19(2,17)18)14(15)12-7-8-13(16)11-6-4-3-5-10(11)12/h3-9,14H,1-2H3.
What are the key properties of 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene?
1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene has a molecular weight of 345.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene is sourced from PubChem (CID 104521595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).