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

C13H10F18O5S2 — CID 88964885

IUPAC1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
SMILESCCC(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/C13H10F18O5S2/c1-2-4(32)3-5(37(33,34)12(28,29)8(18,19)6(14,15)10(22,23)24)38(35,36)13(30,31)9(20,21)7(16,17)11(25,26)27/h4-5,32H,2-3H2,1H3
InChIKeySPDZJSLEQWYFJC-UHFFFAOYSA-N
MW652.32 g/mol
LogP5.15
Rot. Bonds11

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

1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol (PubChem CID 88964885) has the molecular formula C13H10F18O5S2 and a molecular weight of 652.32 g/mol. Its IUPAC name is 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol.

Molecular Properties

Compound Name1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
PubChem CID88964885
Molecular FormulaC13H10F18O5S2
Molecular Weight652.32 g/mol
Exact Mass651.97
IUPAC Name1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
SMILESCCC(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/C13H10F18O5S2/c1-2-4(32)3-5(37(33,34)12(28,29)8(18,19)6(14,15)10(22,23)24)38(35,36)13(30,31)9(20,21)7(16,17)11(25,26)27/h4-5,32H,2-3H2,1H3
InChIKeySPDZJSLEQWYFJC-UHFFFAOYSA-N
XLogP5.15
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.32
LogP ≤ 55.15
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)pentan-3-ol?
The IUPAC name of 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol (CID 88964885) is 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol.
What is the SMILES notation for 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
The canonical SMILES for 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol is CCC(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)pentan-3-ol?
The InChIKey is SPDZJSLEQWYFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F18O5S2/c1-2-4(32)3-5(37(33,34)12(28,29)8(18,19)6(14,15)10(22,23)24)38(35,36)13(30,31)9(20,21)7(16,17)11(25,26)27/h4-5,32H,2-3H2,1H3.
What are the key properties of 1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol has a molecular weight of 652.32 g/mol, XLogP of 5.15, 11 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)pentan-3-ol is sourced from PubChem (CID 88964885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).