5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid

C21H23NO5S — CID 76966952

IUPAC5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid
SMILES[H]N=[S@@](C)(=O)c1cc(CCCCCC)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)/t28-/m0/s1
InChIKeyDIGXMFZQXQUVMR-NDEPHWFRSA-N
MW401.48 g/mol
LogP4.80
Rot. Bonds7

About 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid

5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid (PubChem CID 76966952) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid.

Molecular Properties

Compound Name5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid
PubChem CID76966952
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid
SMILES[H]N=[S@@](C)(=O)c1cc(CCCCCC)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)/t28-/m0/s1
InChIKeyDIGXMFZQXQUVMR-NDEPHWFRSA-N
XLogP4.80
TPSA108.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
CID 12825848
3-hydroxy-4-undecylbenzoic acid
CID 101311225
potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate
CID 23702039
2-(methylsulfonimidoyl)xanthen-9-one
CID 129396383
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
CID 57081779
7-acetyl-5-(2-hydroxyethoxy)-9-oxoxanthene-2-carboxylic acid
CID 23347467
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-octyl-1H-indole-6-carboxylic acid
CID 12797257

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid?
The IUPAC name of 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid (CID 76966952) is 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid.
What is the SMILES notation for 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid?
The canonical SMILES for 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid is [H]N=[S@@](C)(=O)c1cc(CCCCCC)c2oc3ccc(C(=O)O)cc3c(=O)c2c1.
What is the InChIKey of 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid?
The InChIKey is DIGXMFZQXQUVMR-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)/t28-/m0/s1.
What are the key properties of 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid?
5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid is sourced from PubChem (CID 76966952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).