[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate

C24H29NO9S — CID 69411961

IUPAC[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
SMILESCS(=O)(=O)c1ccc(C(COC(=O)OCCCCCCO[N+](=O)[O-])=C(CO)c2ccccc2)cc1
InChIInChI=1S/C24H29NO9S/c1-35(30,31)21-13-11-20(12-14-21)23(22(17-26)19-9-5-4-6-10-19)18-33-24(27)32-15-7-2-3-8-16-34-25(28)29/h4-6,9-14,26H,2-3,7-8,15-18H2,1H3
InChIKeyVHOUBIRVXNEULI-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.92
Rot. Bonds14

About [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate

[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate (PubChem CID 69411961) has the molecular formula C24H29NO9S and a molecular weight of 507.56 g/mol. Its IUPAC name is [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate.

Molecular Properties

Compound Name[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
PubChem CID69411961
Molecular FormulaC24H29NO9S
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
SMILESCS(=O)(=O)c1ccc(C(COC(=O)OCCCCCCO[N+](=O)[O-])=C(CO)c2ccccc2)cc1
InChIInChI=1S/C24H29NO9S/c1-35(30,31)21-13-11-20(12-14-21)23(22(17-26)19-9-5-4-6-10-19)18-33-24(27)32-15-7-2-3-8-16-34-25(28)29/h4-6,9-14,26H,2-3,7-8,15-18H2,1H3
InChIKeyVHOUBIRVXNEULI-UHFFFAOYSA-N
XLogP3.92
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
CID 142854847
5-methylsulfonyloxypentyl benzoate
CID 71445685
2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
CID 59287601

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate?
The IUPAC name of [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate (CID 69411961) is [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate.
What is the SMILES notation for [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate?
The canonical SMILES for [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate is CS(=O)(=O)c1ccc(C(COC(=O)OCCCCCCO[N+](=O)[O-])=C(CO)c2ccccc2)cc1.
What is the InChIKey of [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate?
The InChIKey is VHOUBIRVXNEULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9S/c1-35(30,31)21-13-11-20(12-14-21)23(22(17-26)19-9-5-4-6-10-19)18-33-24(27)32-15-7-2-3-8-16-34-25(28)29/h4-6,9-14,26H,2-3,7-8,15-18H2,1H3.
What are the key properties of [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate?
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate has a molecular weight of 507.56 g/mol, XLogP of 3.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate is sourced from PubChem (CID 69411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).