4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid

C13H13F2NO4S — CID 66223122

IUPAC4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1ccccc1SC(F)F
InChIInChI=1S/C13H13F2NO4S/c14-13(15)21-10-4-2-1-3-7(10)11(17)16-9-6-20-5-8(9)12(18)19/h1-4,8-9,13H,5-6H2,(H,16,17)(H,18,19)
InChIKeyDARIRBGITRVKEL-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.83
Rot. Bonds5

About 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid

4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66223122) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid
PubChem CID66223122
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1ccccc1SC(F)F
InChIInChI=1S/C13H13F2NO4S/c14-13(15)21-10-4-2-1-3-7(10)11(17)16-9-6-20-5-8(9)12(18)19/h1-4,8-9,13H,5-6H2,(H,16,17)(H,18,19)
InChIKeyDARIRBGITRVKEL-UHFFFAOYSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-oxooxolan-3-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 132459437
N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid
CID 175113645
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 43092048
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]-4-methylpentanoic acid
CID 43238591
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238684
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid
CID 43238919
2-[[2-(Difluoromethylsulfanyl)benzoyl]amino]-3-methylpentanoic acid
CID 43240026
4-Amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid
CID 43240233
3-[[2-(Difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 43240524
3-[[2-(Difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43240792
3-Hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43242007

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid (CID 66223122) is 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid is O=C(NC1COCC1C(=O)O)c1ccccc1SC(F)F.
What is the InChIKey of 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is DARIRBGITRVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4S/c14-13(15)21-10-4-2-1-3-7(10)11(17)16-9-6-20-5-8(9)12(18)19/h1-4,8-9,13H,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid?
4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66223122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).