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

C12H8F18O5S2 — CID 88964879

IUPAC4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol
SMILESCC(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/C12H8F18O5S2/c1-3(31)2-4(36(32,33)11(27,28)7(17,18)5(13,14)9(21,22)23)37(34,35)12(29,30)8(19,20)6(15,16)10(24,25)26/h3-4,31H,2H2,1H3
InChIKeyPXHVYQKGFPHJLU-UHFFFAOYSA-N
MW638.29 g/mol
LogP4.76
Rot. Bonds10

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

4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol (PubChem CID 88964879) has the molecular formula C12H8F18O5S2 and a molecular weight of 638.29 g/mol. Its IUPAC name is 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol
PubChem CID88964879
Molecular FormulaC12H8F18O5S2
Molecular Weight638.29 g/mol
Exact Mass637.95
IUPAC Name4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol
SMILESCC(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/C12H8F18O5S2/c1-3(31)2-4(36(32,33)11(27,28)7(17,18)5(13,14)9(21,22)23)37(34,35)12(29,30)8(19,20)6(15,16)10(24,25)26/h3-4,31H,2H2,1H3
InChIKeyPXHVYQKGFPHJLU-UHFFFAOYSA-N
XLogP4.76
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.29
LogP ≤ 54.76
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

3,3-Bis(trifluoromethylsulfonyl)propan-1-ol
CID 21467865
4,4-Bis(trifluoromethylsulfonyl)butan-1-ol
CID 54145718
1,1-Bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195625
4-Methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195628
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
CID 58195634
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
CID 58195645
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane
CID 58195652
1,1-Bis(trifluoromethylsulfonyl)hexan-3-ol
CID 58195708
4-Methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
CID 58195728
4,4-Bis(trifluoromethylsulfonyl)butan-2-ol
CID 58195755
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195760
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt
CID 86652133

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol?
The IUPAC name of 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol (CID 88964879) is 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol.
What is the SMILES notation for 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol?
The canonical SMILES for 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol is CC(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 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol?
The InChIKey is PXHVYQKGFPHJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F18O5S2/c1-3(31)2-4(36(32,33)11(27,28)7(17,18)5(13,14)9(21,22)23)37(34,35)12(29,30)8(19,20)6(15,16)10(24,25)26/h3-4,31H,2H2,1H3.
What are the key properties of 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol?
4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol has a molecular weight of 638.29 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol is sourced from PubChem (CID 88964879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).