1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol

C14H12F18O5S2 — CID 88964890

IUPAC1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O5S2/c1-2-3-5(33)4-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h5-6,33H,2-4H2,1H3
InChIKeyNIXOTVHERPHWSX-UHFFFAOYSA-N
MW666.34 g/mol
LogP5.54
Rot. Bonds12

About 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol

1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol (PubChem CID 88964890) has the molecular formula C14H12F18O5S2 and a molecular weight of 666.34 g/mol. Its IUPAC name is 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol.

Molecular Properties

Compound Name1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol
PubChem CID88964890
Molecular FormulaC14H12F18O5S2
Molecular Weight666.34 g/mol
Exact Mass665.98
IUPAC Name1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O5S2/c1-2-3-5(33)4-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h5-6,33H,2-4H2,1H3
InChIKeyNIXOTVHERPHWSX-UHFFFAOYSA-N
XLogP5.54
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.34
LogP ≤ 55.54
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 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol?
The IUPAC name of 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol (CID 88964890) is 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol.
What is the SMILES notation for 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol?
The canonical SMILES for 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol is CCCC(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol?
The InChIKey is NIXOTVHERPHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F18O5S2/c1-2-3-5(33)4-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h5-6,33H,2-4H2,1H3.
What are the key properties of 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol?
1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol has a molecular weight of 666.34 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexan-3-ol is sourced from PubChem (CID 88964890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).