2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate

C20H21NO6S2 — CID 11502991

IUPAC2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCSSCCO[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H21NO6S2/c1-15(20(23)26-10-12-28-29-13-11-27-21(24)25)17-8-5-9-18(14-17)19(22)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
InChIKeySSNXMFUBCCILKL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.15
Rot. Bonds12

About 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate

2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 11502991) has the molecular formula C20H21NO6S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
PubChem CID11502991
Molecular FormulaC20H21NO6S2
Molecular Weight435.52 g/mol
Exact Mass435.08
IUPAC Name2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCSSCCO[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H21NO6S2/c1-15(20(23)26-10-12-28-29-13-11-27-21(24)25)17-8-5-9-18(14-17)19(22)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
InChIKeySSNXMFUBCCILKL-UHFFFAOYSA-N
XLogP4.15
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate
CID 87844841
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate (CID 11502991) is 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate is CC(C(=O)OCCSSCCO[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is SSNXMFUBCCILKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S2/c1-15(20(23)26-10-12-28-29-13-11-27-21(24)25)17-8-5-9-18(14-17)19(22)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate?
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 435.52 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 11502991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).