1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one

C16H23FO3S — CID 58145088

IUPAC1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C16H23FO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3
InChIKeyLWBHVRBROPTKME-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.32
Rot. Bonds9

About 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145088) has the molecular formula C16H23FO3S and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145088
Molecular FormulaC16H23FO3S
Molecular Weight314.42 g/mol
Exact Mass314.14
IUPAC Name1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C16H23FO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3
InChIKeyLWBHVRBROPTKME-UHFFFAOYSA-N
XLogP3.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.32
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 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58145088) is 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is LWBHVRBROPTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 314.42 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).