7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one

C17H24F2O3S — CID 58144291

IUPAC7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2O3S/c1-17(2,3)23(21,22)10-6-4-5-7-14(20)11-13-8-9-15(18)16(19)12-13/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyRDFKBMLRYZAWQJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.85
Rot. Bonds8

About 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one

7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one (PubChem CID 58144291) has the molecular formula C17H24F2O3S and a molecular weight of 346.44 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
PubChem CID58144291
Molecular FormulaC17H24F2O3S
Molecular Weight346.44 g/mol
Exact Mass346.14
IUPAC Name7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2O3S/c1-17(2,3)23(21,22)10-6-4-5-7-14(20)11-13-8-9-15(18)16(19)12-13/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyRDFKBMLRYZAWQJ-UHFFFAOYSA-N
XLogP3.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
CID 58144365
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
CID 58145236
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
CID 58144203
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one (CID 58144291) is 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one?
The InChIKey is RDFKBMLRYZAWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O3S/c1-17(2,3)23(21,22)10-6-4-5-7-14(20)11-13-8-9-15(18)16(19)12-13/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one?
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one has a molecular weight of 346.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one is sourced from PubChem (CID 58144291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).