1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene

C20H16FNO5S — CID 159133787

IUPAC1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H16FNO5S/c1-27-20-12-18(22(23)24)10-7-16(20)13-28(25,26)19-4-2-3-15(11-19)14-5-8-17(21)9-6-14/h2-12H,13H2,1H3
InChIKeyKHFMMMFADGFJJZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.38
Rot. Bonds6

About 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene

1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene (PubChem CID 159133787) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene
PubChem CID159133787
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H16FNO5S/c1-27-20-12-18(22(23)24)10-7-16(20)13-28(25,26)19-4-2-3-15(11-19)14-5-8-17(21)9-6-14/h2-12H,13H2,1H3
InChIKeyKHFMMMFADGFJJZ-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 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene (CID 159133787) is 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene?
The InChIKey is KHFMMMFADGFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-27-20-12-18(22(23)24)10-7-16(20)13-28(25,26)19-4-2-3-15(11-19)14-5-8-17(21)9-6-14/h2-12H,13H2,1H3.
What are the key properties of 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene?
1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene 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 1-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 159133787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).