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

C18H15BrO4S — CID 70194042

IUPAC(3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2\CCOC2=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/b17-16-
InChIKeyNXXTWMDTOQLOKB-MSUUIHNZSA-N
MW407.29 g/mol
LogP3.60
Rot. Bonds3

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

(3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 70194042) has the molecular formula C18H15BrO4S and a molecular weight of 407.29 g/mol. Its IUPAC name is (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID70194042
Molecular FormulaC18H15BrO4S
Molecular Weight407.29 g/mol
Exact Mass405.99
IUPAC Name(3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2\CCOC2=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/b17-16-
InChIKeyNXXTWMDTOQLOKB-MSUUIHNZSA-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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Related Compounds

Bms-347070
CID 69926879
ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 11409450
(E)-3-[1-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)methylidene]dihydrofuran-2-one
CID 9884605
(3Z)-3-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 15383977
(Z)-3-[1-(3-fluorophenyl)-1-(4-methanesulfonylphenyl)methylidene]dihydrofuran-2-one
CID 15383979
4-(2-bromo-4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 15390776
4-(3-bromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754428
4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754482
4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754547
4-(3-bromo-4-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754570
4-(4-bromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754773
4-(3-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754814

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 70194042) is (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(/C(=C2\CCOC2=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is NXXTWMDTOQLOKB-MSUUIHNZSA-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/b17-16-.
What are the key properties of (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
(3Z)-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 (3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 70194042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).