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3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride

C11H12BrClO4S — CID 63937031

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC2CCOCC2)c(Br)c1
InChIInChI=1S/C11H12BrClO4S/c12-10-7-9(18(13,14)15)1-2-11(10)17-8-3-5-16-6-4-8/h1-2,7-8H,3-6H2
InChIKeyGUORHNLFHNAAGN-UHFFFAOYSA-N
MW355.64 g/mol
LogP2.93
Rot. Bonds3

About 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride

3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride (PubChem CID 63937031) has the molecular formula C11H12BrClO4S and a molecular weight of 355.64 g/mol. Its IUPAC name is 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride
PubChem CID63937031
Molecular FormulaC11H12BrClO4S
Molecular Weight355.64 g/mol
Exact Mass353.93
IUPAC Name3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC2CCOCC2)c(Br)c1
InChIInChI=1S/C11H12BrClO4S/c12-10-7-9(18(13,14)15)1-2-11(10)17-8-3-5-16-6-4-8/h1-2,7-8H,3-6H2
InChIKeyGUORHNLFHNAAGN-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride (CID 63937031) is 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OC2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride?
The InChIKey is GUORHNLFHNAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4S/c12-10-7-9(18(13,14)15)1-2-11(10)17-8-3-5-16-6-4-8/h1-2,7-8H,3-6H2.
What are the key properties of 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride?
3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride has a molecular weight of 355.64 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-4-yloxy)benzenesulfonyl chloride is sourced from PubChem (CID 63937031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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