1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid

C8H12F3NO4S — CID 152591303

IUPAC1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC(C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C8H12F3NO4S/c1-17(15,16)12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyYVNTWLRMFYMTOL-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.67
Rot. Bonds2

About 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid

1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 152591303) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID152591303
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC(C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C8H12F3NO4S/c1-17(15,16)12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyYVNTWLRMFYMTOL-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid (CID 152591303) is 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid is CS(=O)(=O)N1CCC(C(F)(F)F)CC1C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is YVNTWLRMFYMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-17(15,16)12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 152591303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).