7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one

C19H27F3O4S — CID 58145465

IUPAC7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCOc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H27F3O4S/c1-18(2,3)27(24,25)11-7-5-6-8-15(23)12-14-9-10-16(19(20,21)22)17(13-14)26-4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyYGDFNKZXPAVCAK-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.60
Rot. Bonds9

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

7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one (PubChem CID 58145465) has the molecular formula C19H27F3O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one
PubChem CID58145465
Molecular FormulaC19H27F3O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCOc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H27F3O4S/c1-18(2,3)27(24,25)11-7-5-6-8-15(23)12-14-9-10-16(19(20,21)22)17(13-14)26-4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyYGDFNKZXPAVCAK-UHFFFAOYSA-N
XLogP4.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.60
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-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one (CID 58145465) is 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one is COc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F.
What is the InChIKey of 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one?
The InChIKey is YGDFNKZXPAVCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O4S/c1-18(2,3)27(24,25)11-7-5-6-8-15(23)12-14-9-10-16(19(20,21)22)17(13-14)26-4/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of 7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one has a molecular weight of 408.48 g/mol, XLogP of 4.60, 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-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one is sourced from PubChem (CID 58145465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).