cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate

C16H9NO5S — CID 2681666

IUPACcyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESN#CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H9NO5S/c17-7-8-22-16(19)10-5-6-12-14(9-10)23(20,21)13-4-2-1-3-11(13)15(12)18/h1-6,9H,8H2
InChIKeyUOUFXBOAUSIUAG-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.74
Rot. Bonds2

About cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate

cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2681666) has the molecular formula C16H9NO5S and a molecular weight of 327.32 g/mol. Its IUPAC name is cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2681666
Molecular FormulaC16H9NO5S
Molecular Weight327.32 g/mol
Exact Mass327.02
IUPAC Namecyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESN#CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H9NO5S/c17-7-8-22-16(19)10-5-6-12-14(9-10)23(20,21)13-4-2-1-3-11(13)15(12)18/h1-6,9H,8H2
InChIKeyUOUFXBOAUSIUAG-UHFFFAOYSA-N
XLogP1.74
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 2681666) is cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate is N#CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is UOUFXBOAUSIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5S/c17-7-8-22-16(19)10-5-6-12-14(9-10)23(20,21)13-4-2-1-3-11(13)15(12)18/h1-6,9H,8H2.
What are the key properties of cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate?
cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2681666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).