3,3-bis(trifluoromethylsulfonyl)propan-1-ol

C5H6F6O5S2 — CID 21467865

IUPAC3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(CCO)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O5S2/c6-4(7,8)17(13,14)3(1-2-12)18(15,16)5(9,10)11/h3,12H,1-2H2
InChIKeyYZLUNRKBPMSFBM-UHFFFAOYSA-N
MW324.22 g/mol
LogP0.56
Rot. Bonds4

About 3,3-bis(trifluoromethylsulfonyl)propan-1-ol

3,3-bis(trifluoromethylsulfonyl)propan-1-ol (PubChem CID 21467865) has the molecular formula C5H6F6O5S2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3,3-bis(trifluoromethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name3,3-bis(trifluoromethylsulfonyl)propan-1-ol
PubChem CID21467865
Molecular FormulaC5H6F6O5S2
Molecular Weight324.22 g/mol
Exact Mass323.96
IUPAC Name3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(CCO)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O5S2/c6-4(7,8)17(13,14)3(1-2-12)18(15,16)5(9,10)11/h3,12H,1-2H2
InChIKeyYZLUNRKBPMSFBM-UHFFFAOYSA-N
XLogP0.56
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The IUPAC name of 3,3-bis(trifluoromethylsulfonyl)propan-1-ol (CID 21467865) is 3,3-bis(trifluoromethylsulfonyl)propan-1-ol.
What is the SMILES notation for 3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The canonical SMILES for 3,3-bis(trifluoromethylsulfonyl)propan-1-ol is O=S(=O)(C(CCO)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The InChIKey is YZLUNRKBPMSFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O5S2/c6-4(7,8)17(13,14)3(1-2-12)18(15,16)5(9,10)11/h3,12H,1-2H2.
What are the key properties of 3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
3,3-bis(trifluoromethylsulfonyl)propan-1-ol has a molecular weight of 324.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethylsulfonyl)propan-1-ol is sourced from PubChem (CID 21467865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).