4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide

C16H14O4S2 — CID 11450459

IUPAC4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)S(=O)OC2)cc1
InChIInChI=1S/C16H14O4S2/c1-22(18,19)14-9-7-12(8-10-14)15-11-20-21(17)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyWMYVGCNEKRXEJM-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.65
Rot. Bonds3

About 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide

4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide (PubChem CID 11450459) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide
PubChem CID11450459
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)S(=O)OC2)cc1
InChIInChI=1S/C16H14O4S2/c1-22(18,19)14-9-7-12(8-10-14)15-11-20-21(17)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyWMYVGCNEKRXEJM-UHFFFAOYSA-N
XLogP2.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide?
The IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide (CID 11450459) is 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)S(=O)OC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide?
The InChIKey is WMYVGCNEKRXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-22(18,19)14-9-7-12(8-10-14)15-11-20-21(17)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide?
4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide has a molecular weight of 334.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-3-phenyl-5H-oxathiole 2-oxide is sourced from PubChem (CID 11450459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).