4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol

C8H8F10O5S2 — CID 88964962

IUPAC4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F10O5S2/c1-3(19)2-4(24(20,21)7(15,16)5(9,10)11)25(22,23)8(17,18)6(12,13)14/h3-4,19H,2H2,1H3
InChIKeyYVVKKIXKQUVLKW-UHFFFAOYSA-N
MW438.26 g/mol
LogP2.22
Rot. Bonds6

About 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol

4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol (PubChem CID 88964962) has the molecular formula C8H8F10O5S2 and a molecular weight of 438.26 g/mol. Its IUPAC name is 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
PubChem CID88964962
Molecular FormulaC8H8F10O5S2
Molecular Weight438.26 g/mol
Exact Mass437.97
IUPAC Name4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F10O5S2/c1-3(19)2-4(24(20,21)7(15,16)5(9,10)11)25(22,23)8(17,18)6(12,13)14/h3-4,19H,2H2,1H3
InChIKeyYVVKKIXKQUVLKW-UHFFFAOYSA-N
XLogP2.22
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.22
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 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol?
The IUPAC name of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol (CID 88964962) is 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol.
What is the SMILES notation for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol?
The canonical SMILES for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol is CC(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 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol?
The InChIKey is YVVKKIXKQUVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F10O5S2/c1-3(19)2-4(24(20,21)7(15,16)5(9,10)11)25(22,23)8(17,18)6(12,13)14/h3-4,19H,2H2,1H3.
What are the key properties of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol?
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol has a molecular weight of 438.26 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol is sourced from PubChem (CID 88964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).