8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one

C18H27FO3S — CID 58145141

IUPAC8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H27FO3S/c1-18(2,3)23(21,22)14-6-4-5-7-17(20)13-10-15-8-11-16(19)12-9-15/h8-9,11-12H,4-7,10,13-14H2,1-3H3
InChIKeyZTCPEGCNYOFHHK-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.10
Rot. Bonds9

About 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one

8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one (PubChem CID 58145141) has the molecular formula C18H27FO3S and a molecular weight of 342.48 g/mol. Its IUPAC name is 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one.

Molecular Properties

Compound Name8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one
PubChem CID58145141
Molecular FormulaC18H27FO3S
Molecular Weight342.48 g/mol
Exact Mass342.17
IUPAC Name8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H27FO3S/c1-18(2,3)23(21,22)14-6-4-5-7-17(20)13-10-15-8-11-16(19)12-9-15/h8-9,11-12H,4-7,10,13-14H2,1-3H3
InChIKeyZTCPEGCNYOFHHK-UHFFFAOYSA-N
XLogP4.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.10
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 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one?
The IUPAC name of 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one (CID 58145141) is 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one.
What is the SMILES notation for 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one?
The canonical SMILES for 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)CCc1ccc(F)cc1.
What is the InChIKey of 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one?
The InChIKey is ZTCPEGCNYOFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO3S/c1-18(2,3)23(21,22)14-6-4-5-7-17(20)13-10-15-8-11-16(19)12-9-15/h8-9,11-12H,4-7,10,13-14H2,1-3H3.
What are the key properties of 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one?
8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one has a molecular weight of 342.48 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylsulfonyl-1-(4-fluorophenyl)octan-3-one is sourced from PubChem (CID 58145141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).