[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane

C15H16BrNO4S2 — CID 146323081

IUPAC[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N=S(C)(C)=O)cc2Br)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-22(2,18)17-11-4-9-15(14(16)10-11)21-12-5-7-13(8-6-12)23(3,19)20/h4-10H,1-3H3
InChIKeyUDGYWOBCLSNKQL-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.00
Rot. Bonds4

About [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane

[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 146323081) has the molecular formula C15H16BrNO4S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID146323081
Molecular FormulaC15H16BrNO4S2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC Name[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N=S(C)(C)=O)cc2Br)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-22(2,18)17-11-4-9-15(14(16)10-11)21-12-5-7-13(8-6-12)23(3,19)20/h4-10H,1-3H3
InChIKeyUDGYWOBCLSNKQL-UHFFFAOYSA-N
XLogP4.00
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane (CID 146323081) is [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane is CS(=O)(=O)c1ccc(Oc2ccc(N=S(C)(C)=O)cc2Br)cc1.
What is the InChIKey of [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is UDGYWOBCLSNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S2/c1-22(2,18)17-11-4-9-15(14(16)10-11)21-12-5-7-13(8-6-12)23(3,19)20/h4-10H,1-3H3.
What are the key properties of [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane?
[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 418.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 146323081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).