2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol

C8H12F6O5S2 — CID 58195689

IUPAC2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESCCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-5(4-15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyQITJXLWBEZDQBF-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.59
Rot. Bonds6

About 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol

2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol (PubChem CID 58195689) has the molecular formula C8H12F6O5S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol
PubChem CID58195689
Molecular FormulaC8H12F6O5S2
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESCCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-5(4-15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyQITJXLWBEZDQBF-UHFFFAOYSA-N
XLogP1.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The IUPAC name of 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol (CID 58195689) is 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol.
What is the SMILES notation for 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The canonical SMILES for 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol is CCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The InChIKey is QITJXLWBEZDQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S2/c1-2-5(4-15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3.
What are the key properties of 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol has a molecular weight of 366.30 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol is sourced from PubChem (CID 58195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).