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

C15H14F18O5S2 — CID 88964880

IUPAC2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol
SMILESCCCC(CO)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/C15H14F18O5S2/c1-2-3-6(5-34)4-7(39(35,36)14(30,31)10(20,21)8(16,17)12(24,25)26)40(37,38)15(32,33)11(22,23)9(18,19)13(27,28)29/h6-7,34H,2-5H2,1H3
InChIKeyVRQYCRRWCAGXQC-UHFFFAOYSA-N
MW680.37 g/mol
LogP5.79
Rot. Bonds13

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

2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol (PubChem CID 88964880) has the molecular formula C15H14F18O5S2 and a molecular weight of 680.37 g/mol. Its IUPAC name is 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol.

Molecular Properties

Compound Name2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol
PubChem CID88964880
Molecular FormulaC15H14F18O5S2
Molecular Weight680.37 g/mol
Exact Mass680.00
IUPAC Name2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol
SMILESCCCC(CO)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/C15H14F18O5S2/c1-2-3-6(5-34)4-7(39(35,36)14(30,31)10(20,21)8(16,17)12(24,25)26)40(37,38)15(32,33)11(22,23)9(18,19)13(27,28)29/h6-7,34H,2-5H2,1H3
InChIKeyVRQYCRRWCAGXQC-UHFFFAOYSA-N
XLogP5.79
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.37
LogP ≤ 55.79
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 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol?
The IUPAC name of 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol (CID 88964880) is 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol.
What is the SMILES notation for 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol?
The canonical SMILES for 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol is CCCC(CO)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 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol?
The InChIKey is VRQYCRRWCAGXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F18O5S2/c1-2-3-6(5-34)4-7(39(35,36)14(30,31)10(20,21)8(16,17)12(24,25)26)40(37,38)15(32,33)11(22,23)9(18,19)13(27,28)29/h6-7,34H,2-5H2,1H3.
What are the key properties of 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol?
2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol has a molecular weight of 680.37 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethyl]pentan-1-ol is sourced from PubChem (CID 88964880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).