1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene

C15H19F5O2S — CID 155179598

IUPAC1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene
SMILESCCCCCC(CCC)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H19F5O2S/c1-3-5-6-8-9(7-4-2)23(21,22)15-13(19)11(17)10(16)12(18)14(15)20/h9H,3-8H2,1-2H3
InChIKeyZWWLIEKOAABVHJ-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.90
Rot. Bonds8

About 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene

1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene (PubChem CID 155179598) has the molecular formula C15H19F5O2S and a molecular weight of 358.37 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene
PubChem CID155179598
Molecular FormulaC15H19F5O2S
Molecular Weight358.37 g/mol
Exact Mass358.10
IUPAC Name1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene
SMILESCCCCCC(CCC)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H19F5O2S/c1-3-5-6-8-9(7-4-2)23(21,22)15-13(19)11(17)10(16)12(18)14(15)20/h9H,3-8H2,1-2H3
InChIKeyZWWLIEKOAABVHJ-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene (CID 155179598) is 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene is CCCCCC(CCC)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene?
The InChIKey is ZWWLIEKOAABVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O2S/c1-3-5-6-8-9(7-4-2)23(21,22)15-13(19)11(17)10(16)12(18)14(15)20/h9H,3-8H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene?
1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene has a molecular weight of 358.37 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-nonan-4-ylsulfonylbenzene is sourced from PubChem (CID 155179598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).