4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene

C20H16FNO5S — CID 58020031

IUPAC4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene
SMILESCOc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FNO5S/c1-27-20-10-5-14(13-28(25,26)18-8-6-16(21)7-9-18)11-19(20)15-3-2-4-17(12-15)22(23)24/h2-12H,13H2,1H3
InChIKeyUNKQCFXLVUMIMI-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.38
Rot. Bonds6

About 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene

4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene (PubChem CID 58020031) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene
PubChem CID58020031
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene
SMILESCOc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FNO5S/c1-27-20-10-5-14(13-28(25,26)18-8-6-16(21)7-9-18)11-19(20)15-3-2-4-17(12-15)22(23)24/h2-12H,13H2,1H3
InChIKeyUNKQCFXLVUMIMI-UHFFFAOYSA-N
XLogP4.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene (CID 58020031) is 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene is COc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene?
The InChIKey is UNKQCFXLVUMIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-27-20-10-5-14(13-28(25,26)18-8-6-16(21)7-9-18)11-19(20)15-3-2-4-17(12-15)22(23)24/h2-12H,13H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene?
4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene has a molecular weight of 401.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene is sourced from PubChem (CID 58020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).