6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

C52H63NO15S2 — CID 159788565

IUPAC6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCO[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CCCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H34O6S.C25H29NO9S/c1-4-5-6-7-8-12-19-32-27(29)26(23-13-10-9-11-14-23)25(20-33-21(2)28)22-15-17-24(18-16-22)34(3,30)31;1-19(27)34-18-23(20-12-14-22(15-13-20)36(2,31)32)24(21-10-6-5-7-11-21)25(28)33-16-8-3-4-9-17-35-26(29)30/h9-11,13-18H,4-8,12,19-20H2,1-3H3;5-7,10-15H,3-4,8-9,16-18H2,1-2H3/b26-25+;24-23+
InChIKeyNIGOTNHXTXRTOD-TUJJWXAASA-N
MW1006.20 g/mol
LogP9.34
Rot. Bonds27

About 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (PubChem CID 159788565) has the molecular formula C52H63NO15S2 and a molecular weight of 1006.20 g/mol. Its IUPAC name is 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

Compound Name6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
PubChem CID159788565
Molecular FormulaC52H63NO15S2
Molecular Weight1006.20 g/mol
Exact Mass1005.36
IUPAC Name6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCO[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CCCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H34O6S.C25H29NO9S/c1-4-5-6-7-8-12-19-32-27(29)26(23-13-10-9-11-14-23)25(20-33-21(2)28)22-15-17-24(18-16-22)34(3,30)31;1-19(27)34-18-23(20-12-14-22(15-13-20)36(2,31)32)24(21-10-6-5-7-11-21)25(28)33-16-8-3-4-9-17-35-26(29)30/h9-11,13-18H,4-8,12,19-20H2,1-3H3;5-7,10-15H,3-4,8-9,16-18H2,1-2H3/b26-25+;24-23+
InChIKeyNIGOTNHXTXRTOD-TUJJWXAASA-N
XLogP9.34
TPSA225.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.20
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate with MolForge

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Related Compounds

6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
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
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
CID 142854847
2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
CID 69040443
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
CID 172820816
CID 172820816

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The IUPAC name of 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) is 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.
What is the SMILES notation for 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The canonical SMILES for 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is CC(=O)OC/C(=C(\C(=O)OCCCCCCO[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1.CCCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The InChIKey is NIGOTNHXTXRTOD-TUJJWXAASA-N. The full InChI is InChI=1S/C27H34O6S.C25H29NO9S/c1-4-5-6-7-8-12-19-32-27(29)26(23-13-10-9-11-14-23)25(20-33-21(2)28)22-15-17-24(18-16-22)34(3,30)31;1-19(27)34-18-23(20-12-14-22(15-13-20)36(2,31)32)24(21-10-6-5-7-11-21)25(28)33-16-8-3-4-9-17-35-26(29)30/h9-11,13-18H,4-8,12,19-20H2,1-3H3;5-7,10-15H,3-4,8-9,16-18H2,1-2H3/b26-25+;24-23+.
What are the key properties of 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate has a molecular weight of 1006.20 g/mol, XLogP of 9.34, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 159788565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).