7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one

C17H24F3NO3S — CID 58144059

IUPAC7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H24F3NO3S/c1-16(2,3)25(23,24)10-6-4-5-7-15(22)11-14-9-8-13(12-21-14)17(18,19)20/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyGUEPUXJAFBGSMY-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.99
Rot. Bonds8

About 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one

7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one (PubChem CID 58144059) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one
PubChem CID58144059
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H24F3NO3S/c1-16(2,3)25(23,24)10-6-4-5-7-15(22)11-14-9-8-13(12-21-14)17(18,19)20/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyGUEPUXJAFBGSMY-UHFFFAOYSA-N
XLogP3.99
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.99
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-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one (CID 58144059) is 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one?
The InChIKey is GUEPUXJAFBGSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c1-16(2,3)25(23,24)10-6-4-5-7-15(22)11-14-9-8-13(12-21-14)17(18,19)20/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one?
7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one is sourced from PubChem (CID 58144059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).