5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene

C12H15BrF2O3S — CID 79888367

IUPAC5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
SMILESCCS(=O)(=O)CCCOc1c(F)cc(CBr)cc1F
InChIInChI=1S/C12H15BrF2O3S/c1-2-19(16,17)5-3-4-18-12-10(14)6-9(8-13)7-11(12)15/h6-7H,2-5,8H2,1H3
InChIKeyYMNCLTPJTROMLJ-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.06
Rot. Bonds7

About 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene

5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene (PubChem CID 79888367) has the molecular formula C12H15BrF2O3S and a molecular weight of 357.22 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
PubChem CID79888367
Molecular FormulaC12H15BrF2O3S
Molecular Weight357.22 g/mol
Exact Mass355.99
IUPAC Name5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
SMILESCCS(=O)(=O)CCCOc1c(F)cc(CBr)cc1F
InChIInChI=1S/C12H15BrF2O3S/c1-2-19(16,17)5-3-4-18-12-10(14)6-9(8-13)7-11(12)15/h6-7H,2-5,8H2,1H3
InChIKeyYMNCLTPJTROMLJ-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene 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

5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
CID 104666435
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106722374
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
2-[2-[4-(bromomethyl)-2,6-difluorophenoxy]ethyl]thiophene
CID 79887659
5-(bromomethyl)-2-[2-(3-bromophenoxy)ethoxy]-1,3-difluorobenzene
CID 79881360
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene?
The IUPAC name of 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene (CID 79888367) is 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene.
What is the SMILES notation for 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene?
The canonical SMILES for 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene is CCS(=O)(=O)CCCOc1c(F)cc(CBr)cc1F.
What is the InChIKey of 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene?
The InChIKey is YMNCLTPJTROMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O3S/c1-2-19(16,17)5-3-4-18-12-10(14)6-9(8-13)7-11(12)15/h6-7H,2-5,8H2,1H3.
What are the key properties of 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene?
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene has a molecular weight of 357.22 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene is sourced from PubChem (CID 79888367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).