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

C7H6F10O5S2 — CID 88964961

IUPAC3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(CCO)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F10O5S2/c8-4(9,10)6(14,15)23(19,20)3(1-2-18)24(21,22)7(16,17)5(11,12)13/h3,18H,1-2H2
InChIKeyGFDZOPORNXQWGT-UHFFFAOYSA-N
MW424.23 g/mol
LogP1.83
Rot. Bonds6

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

3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol (PubChem CID 88964961) has the molecular formula C7H6F10O5S2 and a molecular weight of 424.23 g/mol. Its IUPAC name is 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol
PubChem CID88964961
Molecular FormulaC7H6F10O5S2
Molecular Weight424.23 g/mol
Exact Mass423.95
IUPAC Name3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(CCO)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F10O5S2/c8-4(9,10)6(14,15)23(19,20)3(1-2-18)24(21,22)7(16,17)5(11,12)13/h3,18H,1-2H2
InChIKeyGFDZOPORNXQWGT-UHFFFAOYSA-N
XLogP1.83
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 51.83
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 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol?
The IUPAC name of 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol (CID 88964961) is 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol.
What is the SMILES notation for 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol?
The canonical SMILES for 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol is O=S(=O)(C(CCO)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol?
The InChIKey is GFDZOPORNXQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F10O5S2/c8-4(9,10)6(14,15)23(19,20)3(1-2-18)24(21,22)7(16,17)5(11,12)13/h3,18H,1-2H2.
What are the key properties of 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol?
3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol has a molecular weight of 424.23 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol is sourced from PubChem (CID 88964961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).