3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol

C10H12F10O5S2 — CID 88964878

IUPAC3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
SMILESCC(CCO)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O5S2/c1-5(2-3-21)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
InChIKeyFPQFUUIANOSZRC-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.86
Rot. Bonds8

About 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol

3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol (PubChem CID 88964878) has the molecular formula C10H12F10O5S2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol.

Molecular Properties

Compound Name3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
PubChem CID88964878
Molecular FormulaC10H12F10O5S2
Molecular Weight466.32 g/mol
Exact Mass466.00
IUPAC Name3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
SMILESCC(CCO)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O5S2/c1-5(2-3-21)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
InChIKeyFPQFUUIANOSZRC-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
CID 88964962
1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
CID 88964964
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)
CID 87128174
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
4-fluoro-3-methylbutan-1-ol
CID 22000521
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
CID 59409367
(3S,5R)-3,5-dimethylheptan-1-ol
CID 99134990
3,6,6-trimethylheptane-1,5-diol
CID 78070326
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol?
The IUPAC name of 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol (CID 88964878) is 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol.
What is the SMILES notation for 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol?
The canonical SMILES for 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol is CC(CCO)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 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol?
The InChIKey is FPQFUUIANOSZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F10O5S2/c1-5(2-3-21)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 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol?
3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol has a molecular weight of 466.32 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol is sourced from PubChem (CID 88964878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).