methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate

C21H16O5S — CID 15092369

IUPACmethyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O5S/c1-25-20(22)17-13-8-14-18-19(17)27(23,24)26-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3
InChIKeyPXMIUVRFNXOSBG-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.48
Rot. Bonds3

About methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate

methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate (PubChem CID 15092369) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
PubChem CID15092369
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Namemethyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O5S/c1-25-20(22)17-13-8-14-18-19(17)27(23,24)26-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3
InChIKeyPXMIUVRFNXOSBG-UHFFFAOYSA-N
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate?
The IUPAC name of methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate (CID 15092369) is methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate is COC(=O)c1cccc2c1S(=O)(=O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate?
The InChIKey is PXMIUVRFNXOSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5S/c1-25-20(22)17-13-8-14-18-19(17)27(23,24)26-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3.
What are the key properties of methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate?
methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate is sourced from PubChem (CID 15092369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).