1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol

C10H12F10O5S2 — CID 88964964

IUPAC1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O5S2/c1-2-3-5(21)4-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h5-6,21H,2-4H2,1H3
InChIKeyLWQLLGGIYXZHSY-UHFFFAOYSA-N
MW466.32 g/mol
LogP3.00
Rot. Bonds8

About 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol

1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol (PubChem CID 88964964) has the molecular formula C10H12F10O5S2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol.

Molecular Properties

Compound Name1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
PubChem CID88964964
Molecular FormulaC10H12F10O5S2
Molecular Weight466.32 g/mol
Exact Mass466.00
IUPAC Name1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O5S2/c1-2-3-5(21)4-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h5-6,21H,2-4H2,1H3
InChIKeyLWQLLGGIYXZHSY-UHFFFAOYSA-N
XLogP3.00
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
CID 88964962
3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
CID 88964878
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
octane-3,5-diol;scandium
CID 164810284
hexan-3-ol
CID 12178
heptane-2,4-diol
CID 161420509
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
CID 59409367
hexan-3-ol;λ2-plumbane
CID 174675580
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
8,8,8-trifluorooct-6-yn-4-ol
CID 154382545
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol?
The IUPAC name of 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol (CID 88964964) is 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol.
What is the SMILES notation for 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol?
The canonical SMILES for 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol is CCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol?
The InChIKey is LWQLLGGIYXZHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F10O5S2/c1-2-3-5(21)4-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h5-6,21H,2-4H2,1H3.
What are the key properties of 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol?
1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol has a molecular weight of 466.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol is sourced from PubChem (CID 88964964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).