4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine

C12H16BrNO4S — CID 1258040

IUPAC4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16BrNO4S/c1-9-7-11(17-2)12(8-10(9)13)19(15,16)14-3-5-18-6-4-14/h7-8H,3-6H2,1-2H3
InChIKeyYQYUEWABQKPNHA-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.79
Rot. Bonds3

About 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine

4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine (PubChem CID 1258040) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine
PubChem CID1258040
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16BrNO4S/c1-9-7-11(17-2)12(8-10(9)13)19(15,16)14-3-5-18-6-4-14/h7-8H,3-6H2,1-2H3
InChIKeyYQYUEWABQKPNHA-UHFFFAOYSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine?
The IUPAC name of 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine (CID 1258040) is 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine is COc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine?
The InChIKey is YQYUEWABQKPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-9-7-11(17-2)12(8-10(9)13)19(15,16)14-3-5-18-6-4-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine?
4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine has a molecular weight of 350.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 1258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).