phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate

C20H15NO7S3 — CID 122583362

IUPACphenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
SMILESO=C(CCCO[N+](=O)[O-])Oc1cc(-c2cc(=S)ss2)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H15NO7S3/c22-18(7-4-10-26-21(24)25)28-16-11-13(17-12-19(29)31-30-17)8-9-15(16)20(23)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2
InChIKeyLSGCNZWTGSRBQU-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.32
Rot. Bonds9

About phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate

phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate (PubChem CID 122583362) has the molecular formula C20H15NO7S3 and a molecular weight of 477.54 g/mol. Its IUPAC name is phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate.

Molecular Properties

Compound Namephenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
PubChem CID122583362
Molecular FormulaC20H15NO7S3
Molecular Weight477.54 g/mol
Exact Mass477.00
IUPAC Namephenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
SMILESO=C(CCCO[N+](=O)[O-])Oc1cc(-c2cc(=S)ss2)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H15NO7S3/c22-18(7-4-10-26-21(24)25)28-16-11-13(17-12-19(29)31-30-17)8-9-15(16)20(23)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2
InChIKeyLSGCNZWTGSRBQU-UHFFFAOYSA-N
XLogP5.32
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
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
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534398
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate?
The IUPAC name of phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate (CID 122583362) is phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate.
What is the SMILES notation for phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate?
The canonical SMILES for phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate is O=C(CCCO[N+](=O)[O-])Oc1cc(-c2cc(=S)ss2)ccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate?
The InChIKey is LSGCNZWTGSRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7S3/c22-18(7-4-10-26-21(24)25)28-16-11-13(17-12-19(29)31-30-17)8-9-15(16)20(23)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2.
What are the key properties of phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate?
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate has a molecular weight of 477.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate is sourced from PubChem (CID 122583362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).