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

C10H12F10O5S2 — CID 88964965

IUPAC4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol
SMILESCC(C)C(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/c1-4(2)5(21)3-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h4-6,21H,3H2,1-2H3
InChIKeySYECSCMRKFFDBC-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.86
Rot. Bonds7

About 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol

4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol (PubChem CID 88964965) has the molecular formula C10H12F10O5S2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol.

Molecular Properties

Compound Name4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol
PubChem CID88964965
Molecular FormulaC10H12F10O5S2
Molecular Weight466.32 g/mol
Exact Mass466.00
IUPAC Name4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol
SMILESCC(C)C(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/c1-4(2)5(21)3-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h4-6,21H,3H2,1-2H3
InChIKeySYECSCMRKFFDBC-UHFFFAOYSA-N
XLogP2.86
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol?
The IUPAC name of 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol (CID 88964965) is 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol.
What is the SMILES notation for 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol?
The canonical SMILES for 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol is CC(C)C(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 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol?
The InChIKey is SYECSCMRKFFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F10O5S2/c1-4(2)5(21)3-6(26(22,23)9(17,18)7(11,12)13)27(24,25)10(19,20)8(14,15)16/h4-6,21H,3H2,1-2H3.
What are the key properties of 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol?
4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol has a molecular weight of 466.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-3-ol is sourced from PubChem (CID 88964965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).