7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one

C17H25FO3S — CID 58144527

IUPAC7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H25FO3S/c1-17(2,3)22(20,21)11-6-4-5-10-16(19)13-14-8-7-9-15(18)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyCUUBRODWNZCATM-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.71
Rot. Bonds8

About 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one

7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one (PubChem CID 58144527) has the molecular formula C17H25FO3S and a molecular weight of 328.45 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one
PubChem CID58144527
Molecular FormulaC17H25FO3S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H25FO3S/c1-17(2,3)22(20,21)11-6-4-5-10-16(19)13-14-8-7-9-15(18)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyCUUBRODWNZCATM-UHFFFAOYSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one (CID 58144527) is 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1.
What is the InChIKey of 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one?
The InChIKey is CUUBRODWNZCATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3S/c1-17(2,3)22(20,21)11-6-4-5-10-16(19)13-14-8-7-9-15(18)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one?
7-tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one has a molecular weight of 328.45 g/mol, XLogP of 3.71, 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-fluorophenyl)heptan-2-one is sourced from PubChem (CID 58144527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).