4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane

C13H17BrO4S — CID 156684430

IUPAC4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane
SMILESO=S(=O)(COCC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4S/c14-12-1-3-13(4-2-12)19(15,16)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2
InChIKeyZYPKMACPTBHNTN-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.62
Rot. Bonds5

About 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane

4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane (PubChem CID 156684430) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane
PubChem CID156684430
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Name4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane
SMILESO=S(=O)(COCC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4S/c14-12-1-3-13(4-2-12)19(15,16)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2
InChIKeyZYPKMACPTBHNTN-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
[4-(4-Bromophenyl)sulfonyloxan-4-yl]methanediol
CID 20735535
4-(((4-bromophenyl)sulfonyl)methyl)tetrahydro-2H-pyran-4-ol
CID 21700147
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
2-((4-Bromophenylsulfonyl)methyl)tetrahydro-2h-pyran
CID 57664686

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane (CID 156684430) is 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane is O=S(=O)(COCC1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane?
The InChIKey is ZYPKMACPTBHNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c14-12-1-3-13(4-2-12)19(15,16)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane?
4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane has a molecular weight of 349.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane is sourced from PubChem (CID 156684430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).