4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene

C16H16FNO4S — CID 70952021

IUPAC4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16FNO4S/c1-2-8-23(21,22)16-7-6-14(17)11-13(16)9-12-4-3-5-15(10-12)18(19)20/h3-7,10-11H,2,8-9H2,1H3
InChIKeyKHZLFIVAMVHOMC-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.51
Rot. Bonds6

About 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene

4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene (PubChem CID 70952021) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene.

Molecular Properties

Compound Name4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene
PubChem CID70952021
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16FNO4S/c1-2-8-23(21,22)16-7-6-14(17)11-13(16)9-12-4-3-5-15(10-12)18(19)20/h3-7,10-11H,2,8-9H2,1H3
InChIKeyKHZLFIVAMVHOMC-UHFFFAOYSA-N
XLogP3.51
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene?
The IUPAC name of 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene (CID 70952021) is 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene.
What is the SMILES notation for 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene?
The canonical SMILES for 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene?
The InChIKey is KHZLFIVAMVHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-2-8-23(21,22)16-7-6-14(17)11-13(16)9-12-4-3-5-15(10-12)18(19)20/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene?
4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene has a molecular weight of 337.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene is sourced from PubChem (CID 70952021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).