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

C14H17F5O2S — CID 126625173

IUPAC1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene
SMILESCCCCC(CCC)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H17F5O2S/c1-3-5-7-8(6-4-2)22(20,21)14-12(18)10(16)9(15)11(17)13(14)19/h8H,3-7H2,1-2H3
InChIKeyVAFXBUCBUHTQMD-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.51
Rot. Bonds7

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

1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene (PubChem CID 126625173) has the molecular formula C14H17F5O2S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene
PubChem CID126625173
Molecular FormulaC14H17F5O2S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene
SMILESCCCCC(CCC)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H17F5O2S/c1-3-5-7-8(6-4-2)22(20,21)14-12(18)10(16)9(15)11(17)13(14)19/h8H,3-7H2,1-2H3
InChIKeyVAFXBUCBUHTQMD-UHFFFAOYSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-octan-4-ylsulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene (CID 126625173) is 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene is CCCCC(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-octan-4-ylsulfonylbenzene?
The InChIKey is VAFXBUCBUHTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2S/c1-3-5-7-8(6-4-2)22(20,21)14-12(18)10(16)9(15)11(17)13(14)19/h8H,3-7H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene?
1,2,3,4,5-pentafluoro-6-octan-4-ylsulfonylbenzene has a molecular weight of 344.35 g/mol, XLogP of 4.51, 7 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-octan-4-ylsulfonylbenzene is sourced from PubChem (CID 126625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).