[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate

C12H13BrF2O3S — CID 170737275

IUPAC[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2O3S/c1-19(16,17)18-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3
InChIKeyXRAWDTUXSVDPCW-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.09
Rot. Bonds4

About [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate

[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate (PubChem CID 170737275) has the molecular formula C12H13BrF2O3S and a molecular weight of 355.20 g/mol. Its IUPAC name is [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate
PubChem CID170737275
Molecular FormulaC12H13BrF2O3S
Molecular Weight355.20 g/mol
Exact Mass353.97
IUPAC Name[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2O3S/c1-19(16,17)18-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3
InChIKeyXRAWDTUXSVDPCW-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate 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-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate?
The IUPAC name of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate (CID 170737275) is [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate?
The canonical SMILES for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate is CS(=O)(=O)OCC1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate?
The InChIKey is XRAWDTUXSVDPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3S/c1-19(16,17)18-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3.
What are the key properties of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate?
[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate has a molecular weight of 355.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 170737275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).