methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate

C18H14O6S — CID 23330281

IUPACmethyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate
SMILESCOC(=O)OC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C18H14O6S/c1-23-18(20)24-15-14(19)16(12-8-4-2-5-9-12)25(21,22)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3
InChIKeyDJOAAZWUYRALGY-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.88
Rot. Bonds3

About methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate

methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 23330281) has the molecular formula C18H14O6S and a molecular weight of 358.37 g/mol. Its IUPAC name is methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Namemethyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID23330281
Molecular FormulaC18H14O6S
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Namemethyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate
SMILESCOC(=O)OC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C18H14O6S/c1-23-18(20)24-15-14(19)16(12-8-4-2-5-9-12)25(21,22)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3
InChIKeyDJOAAZWUYRALGY-UHFFFAOYSA-N
XLogP2.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
CID 12570198
4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
CID 12570199
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
(2,6-diphenylphenyl) methyl carbonate
CID 121292231
ethane;methyl phenyl carbonate
CID 91113838
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 2802399
methyl (4-phenoxyphenyl) carbonate
CID 19704468
phenyl (2S)-2-methoxypropanoate
CID 12621314
methyl (2,3,4,6-tetraphenylphenyl) carbonate
CID 121311415
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349

Frequently Asked Questions

What is the IUPAC name of methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate (CID 23330281) is methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate is COC(=O)OC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O.
What is the InChIKey of methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is DJOAAZWUYRALGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S/c1-23-18(20)24-15-14(19)16(12-8-4-2-5-9-12)25(21,22)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3.
What are the key properties of methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate?
methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 358.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 23330281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).