[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate

C24H23NO5S — CID 155548583

IUPAC[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23NO5S/c1-31(28,29)22-16-14-19(15-17-22)23(13-8-18-30-25(26)27)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17H,8,13,18H2,1H3
InChIKeySKSWQUFJUVCDPQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.04
Rot. Bonds9

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

[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate (PubChem CID 155548583) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate
PubChem CID155548583
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23NO5S/c1-31(28,29)22-16-14-19(15-17-22)23(13-8-18-30-25(26)27)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17H,8,13,18H2,1H3
InChIKeySKSWQUFJUVCDPQ-UHFFFAOYSA-N
XLogP5.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.04
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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Related Compounds

[6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate
CID 71812208
[5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate
CID 155567231
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
[5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
CID 155539669
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
(3R)-3-(3,5-difluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl 4-methylbenzenesulfonate
CID 86610071
[3-(3,5-Difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 87799088
1,3-Difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene
CID 142988865
(2-Methyl-3,3-diphenylpropyl) 4-methylbenzenesulfonate
CID 274349

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate?
The IUPAC name of [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate (CID 155548583) is [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate?
The canonical SMILES for [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate is CS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate?
The InChIKey is SKSWQUFJUVCDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-31(28,29)22-16-14-19(15-17-22)23(13-8-18-30-25(26)27)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17H,8,13,18H2,1H3.
What are the key properties of [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate?
[4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate has a molecular weight of 437.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate is sourced from PubChem (CID 155548583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).