4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate

C22H19N3O7S3 — CID 90323376

IUPAC4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
SMILESCC(=O)Oc1cc(/N=N/c2ccc(-c3cc(=S)ss3)cc2)ccc1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H19N3O7S3/c1-14(26)32-19-12-17(8-9-18(19)22(27)30-10-2-3-11-31-25(28)29)24-23-16-6-4-15(5-7-16)20-13-21(33)35-34-20/h4-9,12-13H,2-3,10-11H2,1H3/b24-23+
InChIKeyBZTQXGLTJLMEIK-WCWDXBQESA-N
MW533.61 g/mol
LogP6.69
Rot. Bonds11

About 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate

4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate (PubChem CID 90323376) has the molecular formula C22H19N3O7S3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
PubChem CID90323376
Molecular FormulaC22H19N3O7S3
Molecular Weight533.61 g/mol
Exact Mass533.04
IUPAC Name4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
SMILESCC(=O)Oc1cc(/N=N/c2ccc(-c3cc(=S)ss3)cc2)ccc1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H19N3O7S3/c1-14(26)32-19-12-17(8-9-18(19)22(27)30-10-2-3-11-31-25(28)29)24-23-16-6-4-15(5-7-16)20-13-21(33)35-34-20/h4-9,12-13H,2-3,10-11H2,1H3/b24-23+
InChIKeyBZTQXGLTJLMEIK-WCWDXBQESA-N
XLogP6.69
TPSA129.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate
CID 90323461
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
CID 53391965
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
6-fluorohexyl 2,5-diacetyloxybenzoate
CID 23455031
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate?
The IUPAC name of 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate (CID 90323376) is 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate.
What is the SMILES notation for 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate?
The canonical SMILES for 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate is CC(=O)Oc1cc(/N=N/c2ccc(-c3cc(=S)ss3)cc2)ccc1C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate?
The InChIKey is BZTQXGLTJLMEIK-WCWDXBQESA-N. The full InChI is InChI=1S/C22H19N3O7S3/c1-14(26)32-19-12-17(8-9-18(19)22(27)30-10-2-3-11-31-25(28)29)24-23-16-6-4-15(5-7-16)20-13-21(33)35-34-20/h4-9,12-13H,2-3,10-11H2,1H3/b24-23+.
What are the key properties of 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate?
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate has a molecular weight of 533.61 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 90323376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).