1,1,3-tris(trifluoromethylsulfonyl)propane

C6H5F9O6S3 — CID 139244926

IUPAC1,1,3-tris(trifluoromethylsulfonyl)propane
SMILESO=S(=O)(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O6S3/c7-4(8,9)22(16,17)2-1-3(23(18,19)5(10,11)12)24(20,21)6(13,14)15/h3H,1-2H2
InChIKeyPTTUYLABCZORLT-UHFFFAOYSA-N
MW440.28 g/mol
LogP1.51
Rot. Bonds5

About 1,1,3-tris(trifluoromethylsulfonyl)propane

1,1,3-tris(trifluoromethylsulfonyl)propane (PubChem CID 139244926) has the molecular formula C6H5F9O6S3 and a molecular weight of 440.28 g/mol. Its IUPAC name is 1,1,3-tris(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name1,1,3-tris(trifluoromethylsulfonyl)propane
PubChem CID139244926
Molecular FormulaC6H5F9O6S3
Molecular Weight440.28 g/mol
Exact Mass439.91
IUPAC Name1,1,3-tris(trifluoromethylsulfonyl)propane
SMILESO=S(=O)(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O6S3/c7-4(8,9)22(16,17)2-1-3(23(18,19)5(10,11)12)24(20,21)6(13,14)15/h3H,1-2H2
InChIKeyPTTUYLABCZORLT-UHFFFAOYSA-N
XLogP1.51
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(trifluoromethylsulfonyl)propane?
The IUPAC name of 1,1,3-tris(trifluoromethylsulfonyl)propane (CID 139244926) is 1,1,3-tris(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 1,1,3-tris(trifluoromethylsulfonyl)propane?
The canonical SMILES for 1,1,3-tris(trifluoromethylsulfonyl)propane is O=S(=O)(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,3-tris(trifluoromethylsulfonyl)propane?
The InChIKey is PTTUYLABCZORLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O6S3/c7-4(8,9)22(16,17)2-1-3(23(18,19)5(10,11)12)24(20,21)6(13,14)15/h3H,1-2H2.
What are the key properties of 1,1,3-tris(trifluoromethylsulfonyl)propane?
1,1,3-tris(trifluoromethylsulfonyl)propane has a molecular weight of 440.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 139244926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).