1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol

C8H10F8O5S2 — CID 88964966

IUPAC1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
SMILESCCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F8O5S2/c1-2-4(17)3-5(23(20,21)8(14,15)16)22(18,19)7(12,13)6(9,10)11/h4-5,17H,2-3H2,1H3
InChIKeyXATSSXHLOURQTO-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.98
Rot. Bonds6

About 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol

1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol (PubChem CID 88964966) has the molecular formula C8H10F8O5S2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
PubChem CID88964966
Molecular FormulaC8H10F8O5S2
Molecular Weight402.28 g/mol
Exact Mass401.98
IUPAC Name1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
SMILESCCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F8O5S2/c1-2-4(17)3-5(23(20,21)8(14,15)16)22(18,19)7(12,13)6(9,10)11/h4-5,17H,2-3H2,1H3
InChIKeyXATSSXHLOURQTO-UHFFFAOYSA-N
XLogP1.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol (CID 88964966) is 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol is CCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol?
The InChIKey is XATSSXHLOURQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F8O5S2/c1-2-4(17)3-5(23(20,21)8(14,15)16)22(18,19)7(12,13)6(9,10)11/h4-5,17H,2-3H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol?
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol has a molecular weight of 402.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol is sourced from PubChem (CID 88964966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).