4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate

C12H15F6O6S2- — CID 58195751

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCCC1
InChIInChI=1S/C12H15F6O6S2/c1-7(24-10(19)8-4-2-3-5-8)6-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h7-8H,2-6H2,1H3/q-1
InChIKeyDYHLGBMHAKFIJA-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.86
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate (PubChem CID 58195751) has the molecular formula C12H15F6O6S2- and a molecular weight of 433.37 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate
PubChem CID58195751
Molecular FormulaC12H15F6O6S2-
Molecular Weight433.37 g/mol
Exact Mass433.02
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCCC1
InChIInChI=1S/C12H15F6O6S2/c1-7(24-10(19)8-4-2-3-5-8)6-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h7-8H,2-6H2,1H3/q-1
InChIKeyDYHLGBMHAKFIJA-UHFFFAOYSA-N
XLogP2.86
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate (CID 58195751) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCCC1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate?
The InChIKey is DYHLGBMHAKFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6O6S2/c1-7(24-10(19)8-4-2-3-5-8)6-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h7-8H,2-6H2,1H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate has a molecular weight of 433.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate is sourced from PubChem (CID 58195751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).