[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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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).