4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate

C27H19NO9S3 — CID 90323322

IUPAC4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C27H19NO9S3/c29-24(35-19-11-7-18(8-12-19)23-15-26(38)40-39-23)13-14-25(30)37-22-4-2-1-3-21(22)27(31)36-20-9-5-17(6-10-20)16-34-28(32)33/h1-12,15H,13-14,16H2
InChIKeyNIDJLHQXCOIXMK-UHFFFAOYSA-N
MW597.65 g/mol
LogP6.42
Rot. Bonds11

About 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate

4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate (PubChem CID 90323322) has the molecular formula C27H19NO9S3 and a molecular weight of 597.65 g/mol. Its IUPAC name is 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
PubChem CID90323322
Molecular FormulaC27H19NO9S3
Molecular Weight597.65 g/mol
Exact Mass597.02
IUPAC Name4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C27H19NO9S3/c29-24(35-19-11-7-18(8-12-19)23-15-26(38)40-39-23)13-14-25(30)37-22-4-2-1-3-21(22)27(31)36-20-9-5-17(6-10-20)16-34-28(32)33/h1-12,15H,13-14,16H2
InChIKeyNIDJLHQXCOIXMK-UHFFFAOYSA-N
XLogP6.42
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[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] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
CID 122461915

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate?
The IUPAC name of 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate (CID 90323322) is 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate.
What is the SMILES notation for 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate?
The canonical SMILES for 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate is O=C(CCC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate?
The InChIKey is NIDJLHQXCOIXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO9S3/c29-24(35-19-11-7-18(8-12-19)23-15-26(38)40-39-23)13-14-25(30)37-22-4-2-1-3-21(22)27(31)36-20-9-5-17(6-10-20)16-34-28(32)33/h1-12,15H,13-14,16H2.
What are the key properties of 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate?
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate has a molecular weight of 597.65 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate is sourced from PubChem (CID 90323322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).