2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H11F2NO5S — CID 60940764

IUPAC2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H11F2NO5S/c13-12(14)21(19,20)7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18)
InChIKeyWKYHFKHCHVIURN-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.34
Rot. Bonds5

About 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60940764) has the molecular formula C12H11F2NO5S and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60940764
Molecular FormulaC12H11F2NO5S
Molecular Weight319.29 g/mol
Exact Mass319.03
IUPAC Name2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H11F2NO5S/c13-12(14)21(19,20)7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18)
InChIKeyWKYHFKHCHVIURN-UHFFFAOYSA-N
XLogP1.34
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]anilino]-5-oxopentanoic acid
CID 16305102
4-[4-(Difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 17487717
5-[4-(Difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 27157287
5-(2-Fluoro-5-methylsulfonylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 36184092
5-[2-(Difluoromethylsulfanyl)anilino]-5-oxopentanoic acid
CID 43396610
N-[4-(difluoromethylsulfonyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 47097296
4-Oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid
CID 54867926
4-[4-(Difluoromethylsulfanyl)anilino]-4-oxobutanoic acid
CID 54940959
5-[4-(Difluoromethylsulfanyl)anilino]-5-oxopentanoic acid
CID 60662628
4-[4-(Difluoromethylsulfonyl)anilino]-4-oxobutanoic acid
CID 60699501
5-[4-(Difluoromethylsulfonyl)anilino]-5-oxopentanoic acid
CID 60699511
5-(2-Fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60940764) is 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WKYHFKHCHVIURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5S/c13-12(14)21(19,20)7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 319.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60940764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).