4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid

C12H15NO5S — CID 66238516

IUPAC4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC1COCC1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-19(16,17)11-5-3-2-4-9(11)13-10-7-18-6-8(10)12(14)15/h2-5,8,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyKBPBRJYQCYAKGG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.60
Rot. Bonds4

About 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid

4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid (PubChem CID 66238516) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid
PubChem CID66238516
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC1COCC1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-19(16,17)11-5-3-2-4-9(11)13-10-7-18-6-8(10)12(14)15/h2-5,8,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyKBPBRJYQCYAKGG-UHFFFAOYSA-N
XLogP0.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(Methylsulfonylphenyl) serine
CID 129844050
Methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-methylbutanoate
CID 61666994
Methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate
CID 62004536
Methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate
CID 62006800
2-[2-(Difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid
CID 62478116
3-[4-(Difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
CID 64888871
3-[2-(Difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
CID 64889060
2-[[2-(Difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid
CID 65222176
2-[[2-(Difluoromethylsulfonyl)anilino]methyl]butanoic acid
CID 65226230
2-[[2-(Trifluoromethylsulfonyl)anilino]methyl]butanoic acid
CID 65226240
4-(2-fluoro-N-methyl-4-sulfamoylanilino)oxolane-3-carboxylic acid
CID 66236994
4-(2-Fluoro-4-sulfamoylanilino)oxolane-3-carboxylic acid
CID 66238717

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid (CID 66238516) is 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid is CS(=O)(=O)c1ccccc1NC1COCC1C(=O)O.
What is the InChIKey of 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid?
The InChIKey is KBPBRJYQCYAKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-19(16,17)11-5-3-2-4-9(11)13-10-7-18-6-8(10)12(14)15/h2-5,8,10,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid?
4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66238516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).