4-(4-methylsulfonylanilino)oxane-4-carboxylic acid

C13H17NO5S — CID 78969434

IUPAC4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-10(3-5-11)14-13(12(15)16)6-8-19-9-7-13/h2-5,14H,6-9H2,1H3,(H,15,16)
InChIKeyLYIMRSCJZUYBNL-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.14
Rot. Bonds4

About 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid

4-(4-methylsulfonylanilino)oxane-4-carboxylic acid (PubChem CID 78969434) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
PubChem CID78969434
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-10(3-5-11)14-13(12(15)16)6-8-19-9-7-13/h2-5,14H,6-9H2,1H3,(H,15,16)
InChIKeyLYIMRSCJZUYBNL-UHFFFAOYSA-N
XLogP1.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid (CID 78969434) is 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid is CS(=O)(=O)c1ccc(NC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid?
The InChIKey is LYIMRSCJZUYBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-10(3-5-11)14-13(12(15)16)6-8-19-9-7-13/h2-5,14H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid?
4-(4-methylsulfonylanilino)oxane-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 78969434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).