methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate

C21H16O4S — CID 11879299

IUPACmethyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
SMILESCOC(=O)c1cccc2c1[S@](=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O4S/c1-24-20(22)17-13-8-14-18-19(17)26(23)25-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3/t26-/m1/s1
InChIKeyITHKHPTWLYXMOA-AREMUKBSSA-N
MW364.42 g/mol
LogP3.82
Rot. Bonds3

About methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate

methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate (PubChem CID 11879299) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
PubChem CID11879299
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Namemethyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
SMILESCOC(=O)c1cccc2c1[S@](=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O4S/c1-24-20(22)17-13-8-14-18-19(17)26(23)25-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3/t26-/m1/s1
InChIKeyITHKHPTWLYXMOA-AREMUKBSSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
CID 15092369
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
CID 100981651
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133062073
methyl 2-(1-phenylcyclopentanecarbonyl)oxy-3-propanoylbenzoate
CID 19972787
methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
CID 154577525
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 134869445
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-phosphanylbenzoate
CID 156736008

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate?
The IUPAC name of methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate (CID 11879299) is methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate.
What is the SMILES notation for methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate?
The canonical SMILES for methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate is COC(=O)c1cccc2c1[S@](=O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate?
The InChIKey is ITHKHPTWLYXMOA-AREMUKBSSA-N. The full InChI is InChI=1S/C21H16O4S/c1-24-20(22)17-13-8-14-18-19(17)26(23)25-21(18,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14H,1H3/t26-/m1/s1.
What are the key properties of methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate?
methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate is sourced from PubChem (CID 11879299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).