7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one

C18H24F4O4S — CID 58145704

IUPAC7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H24F4O4S/c1-13(2)27(24,25)10-5-3-4-8-15(23)11-14-7-6-9-16(12-14)26-18(21,22)17(19)20/h6-7,9,12-13,17H,3-5,8,10-11H2,1-2H3
InChIKeyUHJVGDGNJQJAJT-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.42
Rot. Bonds12

About 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one

7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one (PubChem CID 58145704) has the molecular formula C18H24F4O4S and a molecular weight of 412.45 g/mol. Its IUPAC name is 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one
PubChem CID58145704
Molecular FormulaC18H24F4O4S
Molecular Weight412.45 g/mol
Exact Mass412.13
IUPAC Name7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H24F4O4S/c1-13(2)27(24,25)10-5-3-4-8-15(23)11-14-7-6-9-16(12-14)26-18(21,22)17(19)20/h6-7,9,12-13,17H,3-5,8,10-11H2,1-2H3
InChIKeyUHJVGDGNJQJAJT-UHFFFAOYSA-N
XLogP4.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one?
The IUPAC name of 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one (CID 58145704) is 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one.
What is the SMILES notation for 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one?
The canonical SMILES for 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one?
The InChIKey is UHJVGDGNJQJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O4S/c1-13(2)27(24,25)10-5-3-4-8-15(23)11-14-7-6-9-16(12-14)26-18(21,22)17(19)20/h6-7,9,12-13,17H,3-5,8,10-11H2,1-2H3.
What are the key properties of 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one?
7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one has a molecular weight of 412.45 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one is sourced from PubChem (CID 58145704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).