7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one

C17H23F3O4S — CID 58145093

IUPAC7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3O4S/c1-13(2)25(22,23)11-5-3-4-6-15(21)12-14-7-9-16(10-8-14)24-17(18,19)20/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyXNLZFLDIZGZFTO-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.08
Rot. Bonds10

About 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one

7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one (PubChem CID 58145093) has the molecular formula C17H23F3O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
PubChem CID58145093
Molecular FormulaC17H23F3O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Name7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3O4S/c1-13(2)25(22,23)11-5-3-4-6-15(21)12-14-7-9-16(10-8-14)24-17(18,19)20/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyXNLZFLDIZGZFTO-UHFFFAOYSA-N
XLogP4.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.08
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-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
The IUPAC name of 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one (CID 58145093) is 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one.
What is the SMILES notation for 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
The canonical SMILES for 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
The InChIKey is XNLZFLDIZGZFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4S/c1-13(2)25(22,23)11-5-3-4-6-15(21)12-14-7-9-16(10-8-14)24-17(18,19)20/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one?
7-propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one has a molecular weight of 380.43 g/mol, XLogP of 4.08, 10 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-[4-(trifluoromethoxy)phenyl]heptan-2-one is sourced from PubChem (CID 58145093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).