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

C14H19BrO3S — CID 65004768

IUPAC4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
SMILESCc1ccccc1S(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C14H19BrO3S/c1-12-4-2-3-5-13(12)19(16,17)11-14(10-15)6-8-18-9-7-14/h2-5H,6-11H2,1H3
InChIKeyAFIPCUUQPRKCMY-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.96
Rot. Bonds4

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

4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane (PubChem CID 65004768) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
PubChem CID65004768
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Name4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
SMILESCc1ccccc1S(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C14H19BrO3S/c1-12-4-2-3-5-13(12)19(16,17)11-14(10-15)6-8-18-9-7-14/h2-5H,6-11H2,1H3
InChIKeyAFIPCUUQPRKCMY-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane (CID 65004768) is 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane is Cc1ccccc1S(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane?
The InChIKey is AFIPCUUQPRKCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-12-4-2-3-5-13(12)19(16,17)11-14(10-15)6-8-18-9-7-14/h2-5H,6-11H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane?
4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane has a molecular weight of 347.27 g/mol, XLogP of 2.96, 4 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)sulfonylmethyl]oxane is sourced from PubChem (CID 65004768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).