4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one

C17H14O4S — CID 12570198

IUPAC4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
SMILESCOC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C17H14O4S/c1-21-15-14(18)16(12-8-4-2-5-9-12)22(19,20)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3
InChIKeyVRTOMBWOFKMBFX-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.74
Rot. Bonds3

About 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one

4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one (PubChem CID 12570198) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one.

Molecular Properties

Compound Name4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
PubChem CID12570198
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
SMILESCOC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C17H14O4S/c1-21-15-14(18)16(12-8-4-2-5-9-12)22(19,20)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3
InChIKeyVRTOMBWOFKMBFX-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The IUPAC name of 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one (CID 12570198) is 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one.
What is the SMILES notation for 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The canonical SMILES for 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one is COC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O.
What is the InChIKey of 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The InChIKey is VRTOMBWOFKMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-21-15-14(18)16(12-8-4-2-5-9-12)22(19,20)17(15)13-10-6-3-7-11-13/h2-11,16H,1H3.
What are the key properties of 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one has a molecular weight of 314.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,1-dioxo-2,5-diphenylthiophen-3-one is sourced from PubChem (CID 12570198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).