cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

C16H19F3O4S — CID 174373102

IUPACcyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C16H19F3O4S/c1-11(15(20)23-13-4-2-3-5-13)10-12-6-8-14(9-7-12)24(21,22)16(17,18)19/h6-9,11,13H,2-5,10H2,1H3
InChIKeyXCUAKJOQPDFSNQ-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.64
Rot. Bonds5

About cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 174373102) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Namecyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID174373102
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Namecyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C16H19F3O4S/c1-11(15(20)23-13-4-2-3-5-13)10-12-6-8-14(9-7-12)24(21,22)16(17,18)19/h6-9,11,13H,2-5,10H2,1H3
InChIKeyXCUAKJOQPDFSNQ-UHFFFAOYSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (CID 174373102) is cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is CC(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is XCUAKJOQPDFSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-11(15(20)23-13-4-2-3-5-13)10-12-6-8-14(9-7-12)24(21,22)16(17,18)19/h6-9,11,13H,2-5,10H2,1H3.
What are the key properties of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 364.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 174373102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).