1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene

C8H5F5O2S — CID 87154523

IUPAC1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene
SMILESCCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2S/c1-2-16(14,15)8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3
InChIKeyXBDQVQKPURPKNC-UHFFFAOYSA-N
MW260.18 g/mol
LogP2.18
Rot. Bonds2

About 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene

1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene (PubChem CID 87154523) has the molecular formula C8H5F5O2S and a molecular weight of 260.18 g/mol. Its IUPAC name is 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene
PubChem CID87154523
Molecular FormulaC8H5F5O2S
Molecular Weight260.18 g/mol
Exact Mass259.99
IUPAC Name1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene
SMILESCCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2S/c1-2-16(14,15)8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3
InChIKeyXBDQVQKPURPKNC-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 52.18
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-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene (CID 87154523) is 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene is CCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene?
The InChIKey is XBDQVQKPURPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O2S/c1-2-16(14,15)8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3.
What are the key properties of 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene?
1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene has a molecular weight of 260.18 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 87154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).