3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid

C12H13F2NO5S — CID 64889060

IUPAC3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2S(=O)(=O)C(F)F)CCOC1
InChIInChI=1S/C12H13F2NO5S/c13-11(14)21(18,19)9-4-2-1-3-8(9)15-12(10(16)17)5-6-20-7-12/h1-4,11,15H,5-7H2,(H,16,17)
InChIKeySSZMBSHWDMSYBN-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.34
Rot. Bonds5

About 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid

3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid (PubChem CID 64889060) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
PubChem CID64889060
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2S(=O)(=O)C(F)F)CCOC1
InChIInChI=1S/C12H13F2NO5S/c13-11(14)21(18,19)9-4-2-1-3-8(9)15-12(10(16)17)5-6-20-7-12/h1-4,11,15H,5-7H2,(H,16,17)
InChIKeySSZMBSHWDMSYBN-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid (CID 64889060) is 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid is O=C(O)C1(Nc2ccccc2S(=O)(=O)C(F)F)CCOC1.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
The InChIKey is SSZMBSHWDMSYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-11(14)21(18,19)9-4-2-1-3-8(9)15-12(10(16)17)5-6-20-7-12/h1-4,11,15H,5-7H2,(H,16,17).
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid?
3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).