4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane

C15H21BrO3S — CID 65004873

IUPAC4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
SMILESCc1ccccc1CS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C15H21BrO3S/c1-13-4-2-3-5-14(13)10-20(17,18)12-15(11-16)6-8-19-9-7-15/h2-5H,6-12H2,1H3
InChIKeyWDGJJVINRONPLB-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.10
Rot. Bonds5

About 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane

4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane (PubChem CID 65004873) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
PubChem CID65004873
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
SMILESCc1ccccc1CS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C15H21BrO3S/c1-13-4-2-3-5-14(13)10-20(17,18)12-15(11-16)6-8-19-9-7-15/h2-5H,6-12H2,1H3
InChIKeyWDGJJVINRONPLB-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
CID 65004768
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 65004413
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
N-[[4-[(2-methylphenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62906269
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
CID 106300831
[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
CID 175498696
1-(2-methylphenyl)-N-(4-oxo-1,4-oxathian-4-ylidene)methanesulfonamide
CID 167851376
[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004262
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
(2-methylphenyl)methanesulfonamide;hydrochloride
CID 70129297

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane (CID 65004873) is 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane is Cc1ccccc1CS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane?
The InChIKey is WDGJJVINRONPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-13-4-2-3-5-14(13)10-20(17,18)12-15(11-16)6-8-19-9-7-15/h2-5H,6-12H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane?
4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane has a molecular weight of 361.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane is sourced from PubChem (CID 65004873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).