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

C18H25F3O4S — CID 58144682

IUPAC7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O4S/c1-17(2,3)26(23,24)12-6-4-5-7-15(22)13-14-8-10-16(11-9-14)25-18(19,20)21/h8-11H,4-7,12-13H2,1-3H3
InChIKeyNQBWUKZDCJLBJG-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.47
Rot. Bonds9

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

7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one (PubChem CID 58144682) has the molecular formula C18H25F3O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
PubChem CID58144682
Molecular FormulaC18H25F3O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Name7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O4S/c1-17(2,3)26(23,24)12-6-4-5-7-15(22)13-14-8-10-16(11-9-14)25-18(19,20)21/h8-11H,4-7,12-13H2,1-3H3
InChIKeyNQBWUKZDCJLBJG-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.47
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-(trifluoromethoxy)phenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one (CID 58144682) is 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
The InChIKey is NQBWUKZDCJLBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4S/c1-17(2,3)26(23,24)12-6-4-5-7-15(22)13-14-8-10-16(11-9-14)25-18(19,20)21/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one has a molecular weight of 394.46 g/mol, XLogP of 4.47, 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-(trifluoromethoxy)phenyl]heptan-2-one is sourced from PubChem (CID 58144682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).