7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one

C18H27FO4S — CID 58143868

IUPAC7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C18H27FO4S/c1-18(2,3)24(21,22)11-7-5-6-8-15(20)12-14-9-10-17(23-4)16(19)13-14/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyQQTYUCLRUPFWTD-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.72
Rot. Bonds9

About 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one

7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one (PubChem CID 58143868) has the molecular formula C18H27FO4S and a molecular weight of 358.48 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one
PubChem CID58143868
Molecular FormulaC18H27FO4S
Molecular Weight358.48 g/mol
Exact Mass358.16
IUPAC Name7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C18H27FO4S/c1-18(2,3)24(21,22)11-7-5-6-8-15(20)12-14-9-10-17(23-4)16(19)13-14/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyQQTYUCLRUPFWTD-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one (CID 58143868) is 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one is COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1F.
What is the InChIKey of 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one?
The InChIKey is QQTYUCLRUPFWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO4S/c1-18(2,3)24(21,22)11-7-5-6-8-15(20)12-14-9-10-17(23-4)16(19)13-14/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of 7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one?
7-tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one has a molecular weight of 358.48 g/mol, XLogP of 3.72, 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-fluoro-4-methoxyphenyl)heptan-2-one is sourced from PubChem (CID 58143868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).