4-[4-(bromomethyl)phenyl]sulfonyloxane

C12H15BrO3S — CID 69403919

IUPAC4-[4-(bromomethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1ccc(CBr)cc1)C1CCOCC1
InChIInChI=1S/C12H15BrO3S/c13-9-10-1-3-11(4-2-10)17(14,15)12-5-7-16-8-6-12/h1-4,12H,5-9H2
InChIKeyHIDHYQYOYQFIBC-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.53
Rot. Bonds3

About 4-[4-(bromomethyl)phenyl]sulfonyloxane

4-[4-(bromomethyl)phenyl]sulfonyloxane (PubChem CID 69403919) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]sulfonyloxane
PubChem CID69403919
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name4-[4-(bromomethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1ccc(CBr)cc1)C1CCOCC1
InChIInChI=1S/C12H15BrO3S/c13-9-10-1-3-11(4-2-10)17(14,15)12-5-7-16-8-6-12/h1-4,12H,5-9H2
InChIKeyHIDHYQYOYQFIBC-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.53
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)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481629
4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481628
[4-(oxan-3-ylsulfonyl)phenyl]methanamine
CID 154464885
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
CID 123251260
3-(4-fluorophenyl)sulfonyl-1-(oxan-4-yl)azetidine
CID 121183207
4-(bromomethyl)-N-cyclopropylbenzenesulfonamide
CID 65482176
(E)-3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
CID 58717031
3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
CID 68898050
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
CID 166150417
1-tert-butyl-4-cyclopropylsulfonylbenzene
CID 117031985
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyloxane (CID 69403919) is 4-[4-(bromomethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]sulfonyloxane is O=S(=O)(c1ccc(CBr)cc1)C1CCOCC1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]sulfonyloxane?
The InChIKey is HIDHYQYOYQFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c13-9-10-1-3-11(4-2-10)17(14,15)12-5-7-16-8-6-12/h1-4,12H,5-9H2.
What are the key properties of 4-[4-(bromomethyl)phenyl]sulfonyloxane?
4-[4-(bromomethyl)phenyl]sulfonyloxane has a molecular weight of 319.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 69403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).