4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid

C12H13F2NO5S — CID 66241304

IUPAC4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2NO5S/c13-12(14)21(18,19)8-3-1-7(2-4-8)15-10-6-20-5-9(10)11(16)17/h1-4,9-10,12,15H,5-6H2,(H,16,17)
InChIKeyBBRAHUITVFNKDL-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.19
Rot. Bonds5

About 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid

4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid (PubChem CID 66241304) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
PubChem CID66241304
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2NO5S/c13-12(14)21(18,19)8-3-1-7(2-4-8)15-10-6-20-5-9(10)11(16)17/h1-4,9-10,12,15H,5-6H2,(H,16,17)
InChIKeyBBRAHUITVFNKDL-UHFFFAOYSA-N
XLogP1.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid (CID 66241304) is 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid is O=C(O)C1COCC1Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The InChIKey is BBRAHUITVFNKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-12(14)21(18,19)8-3-1-7(2-4-8)15-10-6-20-5-9(10)11(16)17/h1-4,9-10,12,15H,5-6H2,(H,16,17).
What are the key properties of 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).