[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate

C24H21F2NO5S — CID 155567231

IUPAC[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21F2NO5S/c1-33(30,31)22-14-8-17(9-15-22)23(3-2-16-32-27(28)29)24(18-4-10-20(25)11-5-18)19-6-12-21(26)13-7-19/h4-15H,2-3,16H2,1H3
InChIKeyCLWWKZXLZBJHDP-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.32
Rot. Bonds9

About [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate

[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate (PubChem CID 155567231) has the molecular formula C24H21F2NO5S and a molecular weight of 473.50 g/mol. Its IUPAC name is [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate.

Molecular Properties

Compound Name[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate
PubChem CID155567231
Molecular FormulaC24H21F2NO5S
Molecular Weight473.50 g/mol
Exact Mass473.11
IUPAC Name[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21F2NO5S/c1-33(30,31)22-14-8-17(9-15-22)23(3-2-16-32-27(28)29)24(18-4-10-20(25)11-5-18)19-6-12-21(26)13-7-19/h4-15H,2-3,16H2,1H3
InChIKeyCLWWKZXLZBJHDP-UHFFFAOYSA-N
XLogP5.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate?
The IUPAC name of [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate (CID 155567231) is [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate.
What is the SMILES notation for [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate?
The canonical SMILES for [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate is CS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate?
The InChIKey is CLWWKZXLZBJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5S/c1-33(30,31)22-14-8-17(9-15-22)23(3-2-16-32-27(28)29)24(18-4-10-20(25)11-5-18)19-6-12-21(26)13-7-19/h4-15H,2-3,16H2,1H3.
What are the key properties of [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate?
[5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate has a molecular weight of 473.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate is sourced from PubChem (CID 155567231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).