7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one

C18H24F4O4S — CID 58144902

IUPAC7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C18H24F4O4S/c1-17(2,3)27(24,25)10-6-4-5-7-14(23)11-13-8-9-15(19)16(12-13)26-18(20,21)22/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyOLOPNXHYTOEXLE-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.61
Rot. Bonds9

About 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one

7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one (PubChem CID 58144902) has the molecular formula C18H24F4O4S and a molecular weight of 412.45 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one
PubChem CID58144902
Molecular FormulaC18H24F4O4S
Molecular Weight412.45 g/mol
Exact Mass412.13
IUPAC Name7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C18H24F4O4S/c1-17(2,3)27(24,25)10-6-4-5-7-14(23)11-13-8-9-15(19)16(12-13)26-18(20,21)22/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyOLOPNXHYTOEXLE-UHFFFAOYSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one (CID 58144902) is 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one?
The InChIKey is OLOPNXHYTOEXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O4S/c1-17(2,3)27(24,25)10-6-4-5-7-14(23)11-13-8-9-15(19)16(12-13)26-18(20,21)22/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one has a molecular weight of 412.45 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one is sourced from PubChem (CID 58144902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).