4-[(3-bromophenyl)sulfonylmethyl]oxane

C12H15BrO3S — CID 138986033

IUPAC4-[(3-bromophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO3S/c13-11-2-1-3-12(8-11)17(14,15)9-10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2
InChIKeyGFAVUDWCDNJXAB-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.65
Rot. Bonds3

About 4-[(3-bromophenyl)sulfonylmethyl]oxane

4-[(3-bromophenyl)sulfonylmethyl]oxane (PubChem CID 138986033) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfonylmethyl]oxane
PubChem CID138986033
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name4-[(3-bromophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO3S/c13-11-2-1-3-12(8-11)17(14,15)9-10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2
InChIKeyGFAVUDWCDNJXAB-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-[(3-bromophenyl)sulfonylmethyl]oxane (CID 138986033) is 4-[(3-bromophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-[(3-bromophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-[(3-bromophenyl)sulfonylmethyl]oxane is O=S(=O)(CC1CCOCC1)c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)sulfonylmethyl]oxane?
The InChIKey is GFAVUDWCDNJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c13-11-2-1-3-12(8-11)17(14,15)9-10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2.
What are the key properties of 4-[(3-bromophenyl)sulfonylmethyl]oxane?
4-[(3-bromophenyl)sulfonylmethyl]oxane has a molecular weight of 319.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 138986033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).