4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane

C13H17BrO5S — CID 20735534

IUPAC4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
SMILESCOOCC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H17BrO5S/c1-17-19-10-13(6-8-18-9-7-13)20(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyUGSCXPDNUNPLAU-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.35
Rot. Bonds5

About 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane

4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane (PubChem CID 20735534) has the molecular formula C13H17BrO5S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
PubChem CID20735534
Molecular FormulaC13H17BrO5S
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC Name4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
SMILESCOOCC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H17BrO5S/c1-17-19-10-13(6-8-18-9-7-13)20(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyUGSCXPDNUNPLAU-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane
CID 156684428
4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]oxane
CID 156684436
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane
CID 170218449
4-[(2-Bromo-5-fluorophenyl)sulfonylmethyl]oxane
CID 166287670
1-Bromo-4-(2-methylperoxyethylsulfonyl)benzene
CID 20735525
[4-(4-Bromophenyl)sulfonyloxan-4-yl]methanediol
CID 20735535
4-(((4-bromophenyl)sulfonyl)methyl)tetrahydro-2H-pyran-4-ol
CID 21700147
1-Bromo-4-(3-methoxypropylsulfonyl)benzene
CID 22273513
4-(4-Bromophenyl)sulfonyloxane-4-carboxylic acid
CID 22485319
Methyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
CID 22985976
3-Ethylpent-4-enyl 4-bromobenzenesulfonate
CID 54368150

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane (CID 20735534) is 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane is COOCC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane?
The InChIKey is UGSCXPDNUNPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5S/c1-17-19-10-13(6-8-18-9-7-13)20(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane?
4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane has a molecular weight of 365.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane is sourced from PubChem (CID 20735534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).