[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate

C25H25NO5S — CID 155539669

IUPAC[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-32(29,30)23-17-15-20(16-18-23)24(14-8-9-19-31-26(27)28)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3
InChIKeyFRTMSTLLVUVSOS-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.43
Rot. Bonds10

About [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate

[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate (PubChem CID 155539669) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate.

Molecular Properties

Compound Name[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
PubChem CID155539669
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-32(29,30)23-17-15-20(16-18-23)24(14-8-9-19-31-26(27)28)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3
InChIKeyFRTMSTLLVUVSOS-UHFFFAOYSA-N
XLogP5.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.43
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-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate?
The IUPAC name of [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate (CID 155539669) is [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate.
What is the SMILES notation for [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate?
The canonical SMILES for [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate is CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate?
The InChIKey is FRTMSTLLVUVSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-32(29,30)23-17-15-20(16-18-23)24(14-8-9-19-31-26(27)28)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3.
What are the key properties of [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate?
[5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate has a molecular weight of 451.54 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate is sourced from PubChem (CID 155539669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).