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

C20H14ClNO7S3 — CID 122190296

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
SMILESO=C(CCCO[N+](=O)[O-])Oc1ccc(Cl)cc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C20H14ClNO7S3/c21-13-5-8-16(29-18(23)2-1-9-27-22(25)26)15(10-13)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9H2
InChIKeyRTWUCLRNMQOKFH-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.97
Rot. Bonds9

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

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 122190296) has the molecular formula C20H14ClNO7S3 and a molecular weight of 511.99 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID122190296
Molecular FormulaC20H14ClNO7S3
Molecular Weight511.99 g/mol
Exact Mass510.96
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
SMILESO=C(CCCO[N+](=O)[O-])Oc1ccc(Cl)cc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C20H14ClNO7S3/c21-13-5-8-16(29-18(23)2-1-9-27-22(25)26)15(10-13)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9H2
InChIKeyRTWUCLRNMQOKFH-UHFFFAOYSA-N
XLogP5.97
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.97
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] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
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-[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] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534601
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate (CID 122190296) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate is O=C(CCCO[N+](=O)[O-])Oc1ccc(Cl)cc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is RTWUCLRNMQOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO7S3/c21-13-5-8-16(29-18(23)2-1-9-27-22(25)26)15(10-13)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9H2.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 511.99 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 122190296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).