2-[(4-bromophenyl)sulfonylmethoxy]oxane

C12H15BrO4S — CID 58552995

IUPAC2-[(4-bromophenyl)sulfonylmethoxy]oxane
SMILESO=S(=O)(COC1CCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO4S/c13-10-4-6-11(7-5-10)18(14,15)9-17-12-3-1-2-8-16-12/h4-7,12H,1-3,8-9H2
InChIKeySWHMGDPSWAAUCN-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.72
Rot. Bonds4

About 2-[(4-bromophenyl)sulfonylmethoxy]oxane

2-[(4-bromophenyl)sulfonylmethoxy]oxane (PubChem CID 58552995) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylmethoxy]oxane.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylmethoxy]oxane
PubChem CID58552995
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name2-[(4-bromophenyl)sulfonylmethoxy]oxane
SMILESO=S(=O)(COC1CCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO4S/c13-10-4-6-11(7-5-10)18(14,15)9-17-12-3-1-2-8-16-12/h4-7,12H,1-3,8-9H2
InChIKeySWHMGDPSWAAUCN-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane
CID 170059311
2-(4-Benzenesulphonylbutoxy)tetrahydropyran
CID 15153910
[4-(4-Bromophenyl)sulfonyloxan-4-yl]methanediol
CID 20735535
2-[2-(2-Bromophenylsulfanyl)ethoxy]tetrahydropyran
CID 23152638
2-((4-Bromophenylsulfonyl)methyl)tetrahydro-2h-pyran
CID 57664686
2-[2-(4-Bromophenyl)sulfanylethoxy]oxane
CID 58526724
4-bromo-N-(oxan-2-yloxy)benzenesulfonamide
CID 59030927
4-(4-Bromophenylsulfonyl)-tetrahydro-2H-pyran
CID 59495199
2-[1-(4-Bromophenyl)sulfanylethoxy]oxane
CID 66808615
2-[3-(3-Bromophenyl)sulfonylpropoxy]oxane
CID 68669301
2-(4-Bromophenyl)sulfonyloxane
CID 70501464
[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate
CID 88929560

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylmethoxy]oxane?
The IUPAC name of 2-[(4-bromophenyl)sulfonylmethoxy]oxane (CID 58552995) is 2-[(4-bromophenyl)sulfonylmethoxy]oxane.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylmethoxy]oxane?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylmethoxy]oxane is O=S(=O)(COC1CCCCO1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylmethoxy]oxane?
The InChIKey is SWHMGDPSWAAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c13-10-4-6-11(7-5-10)18(14,15)9-17-12-3-1-2-8-16-12/h4-7,12H,1-3,8-9H2.
What are the key properties of 2-[(4-bromophenyl)sulfonylmethoxy]oxane?
2-[(4-bromophenyl)sulfonylmethoxy]oxane has a molecular weight of 335.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylmethoxy]oxane is sourced from PubChem (CID 58552995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).