9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid

C17H14O5S — CID 44531238

IUPAC9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)cc1S2(=O)=O
InChIInChI=1S/C17H14O5S/c1-9(2)10-4-6-14-13(7-10)16(18)12-5-3-11(17(19)20)8-15(12)23(14,21)22/h3-9H,1-2H3,(H,19,20)
InChIKeyXSDIZHPRCIMIBB-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.89
Rot. Bonds2

About 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid

9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid (PubChem CID 44531238) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid.

Molecular Properties

Compound Name9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid
PubChem CID44531238
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)cc1S2(=O)=O
InChIInChI=1S/C17H14O5S/c1-9(2)10-4-6-14-13(7-10)16(18)12-5-3-11(17(19)20)8-15(12)23(14,21)22/h3-9H,1-2H3,(H,19,20)
InChIKeyXSDIZHPRCIMIBB-UHFFFAOYSA-N
XLogP2.89
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid?
The IUPAC name of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid (CID 44531238) is 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid.
What is the SMILES notation for 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid?
The canonical SMILES for 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid is CC(C)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)cc1S2(=O)=O.
What is the InChIKey of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid?
The InChIKey is XSDIZHPRCIMIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-9(2)10-4-6-14-13(7-10)16(18)12-5-3-11(17(19)20)8-15(12)23(14,21)22/h3-9H,1-2H3,(H,19,20).
What are the key properties of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid?
9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid is sourced from PubChem (CID 44531238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).