1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

C17H25FO4S — CID 58145228

IUPAC1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F
InChIInChI=1S/C17H25FO4S/c1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyADQZTOHOVFBJOM-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.33
Rot. Bonds10

About 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145228) has the molecular formula C17H25FO4S and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145228
Molecular FormulaC17H25FO4S
Molecular Weight344.45 g/mol
Exact Mass344.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F
InChIInChI=1S/C17H25FO4S/c1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyADQZTOHOVFBJOM-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.33
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 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58145228) is 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is ADQZTOHOVFBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4S/c1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 344.45 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).