3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

C18H15BrO4S — CID 70194044

IUPAC3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H15BrO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3
InChIKeyNXXTWMDTOQLOKB-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.60
Rot. Bonds3

About 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 70194044) has the molecular formula C18H15BrO4S and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID70194044
Molecular FormulaC18H15BrO4S
Molecular Weight407.29 g/mol
Exact Mass405.99
IUPAC Name3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H15BrO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3
InChIKeyNXXTWMDTOQLOKB-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 70194044) is 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is NXXTWMDTOQLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one has a molecular weight of 407.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 70194044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).