7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one

C18H19F5O3S — CID 58567279

IUPAC7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CCCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)C2
InChIInChI=1S/C18H19F5O3S/c1-17(2)9-4-6-18(17,10(24)8-9)5-3-7-27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h9H,3-8H2,1-2H3
InChIKeyGHAJEYIVBOYYKF-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.33
Rot. Bonds5

About 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 58567279) has the molecular formula C18H19F5O3S and a molecular weight of 410.40 g/mol. Its IUPAC name is 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one
PubChem CID58567279
Molecular FormulaC18H19F5O3S
Molecular Weight410.40 g/mol
Exact Mass410.10
IUPAC Name7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CCCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)C2
InChIInChI=1S/C18H19F5O3S/c1-17(2)9-4-6-18(17,10(24)8-9)5-3-7-27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h9H,3-8H2,1-2H3
InChIKeyGHAJEYIVBOYYKF-UHFFFAOYSA-N
XLogP4.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one (CID 58567279) is 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CCCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is GHAJEYIVBOYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5O3S/c1-17(2)9-4-6-18(17,10(24)8-9)5-3-7-27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h9H,3-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 410.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58567279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).