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

C6H8F6O5S2 — CID 54145718

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESO=S(=O)(C(CCCO)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4,13H,1-3H2
InChIKeyOEFUHNNNRCBMTR-UHFFFAOYSA-N
MW338.25 g/mol
LogP0.95
Rot. Bonds5

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

4,4-bis(trifluoromethylsulfonyl)butan-1-ol (PubChem CID 54145718) has the molecular formula C6H8F6O5S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-1-ol
PubChem CID54145718
Molecular FormulaC6H8F6O5S2
Molecular Weight338.25 g/mol
Exact Mass337.97
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESO=S(=O)(C(CCCO)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4,13H,1-3H2
InChIKeyOEFUHNNNRCBMTR-UHFFFAOYSA-N
XLogP0.95
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-1-ol (CID 54145718) is 4,4-bis(trifluoromethylsulfonyl)butan-1-ol.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-1-ol is O=S(=O)(C(CCCO)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
The InChIKey is OEFUHNNNRCBMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O5S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4,13H,1-3H2.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-1-ol?
4,4-bis(trifluoromethylsulfonyl)butan-1-ol has a molecular weight of 338.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-1-ol is sourced from PubChem (CID 54145718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).