[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate

C9H7ClN2O9S — CID 20688573

IUPAC[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate
SMILESO=C(Oc1ccc(SOOO)c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O9S/c10-4-7(12(16)17)9(13)19-5-1-2-8(22-21-20-18)6(3-5)11(14)15/h1-3,7,18H,4H2
InChIKeyJMKFOFRJQAEJJC-UHFFFAOYSA-N
MW354.68 g/mol
LogP1.81
Rot. Bonds8

About [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate

[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate (PubChem CID 20688573) has the molecular formula C9H7ClN2O9S and a molecular weight of 354.68 g/mol. Its IUPAC name is [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate.

Molecular Properties

Compound Name[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate
PubChem CID20688573
Molecular FormulaC9H7ClN2O9S
Molecular Weight354.68 g/mol
Exact Mass353.96
IUPAC Name[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate
SMILESO=C(Oc1ccc(SOOO)c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O9S/c10-4-7(12(16)17)9(13)19-5-1-2-8(22-21-20-18)6(3-5)11(14)15/h1-3,7,18H,4H2
InChIKeyJMKFOFRJQAEJJC-UHFFFAOYSA-N
XLogP1.81
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate
CID 20688572
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol
CID 58810850
2-nitro-4-propan-2-yloxyphenol
CID 11820026
[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 26288729
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
(3,4-dinitrophenyl) phenyl carbonate
CID 71371152
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate?
The IUPAC name of [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate (CID 20688573) is [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate.
What is the SMILES notation for [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate?
The canonical SMILES for [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate is O=C(Oc1ccc(SOOO)c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-].
What is the InChIKey of [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate?
The InChIKey is JMKFOFRJQAEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O9S/c10-4-7(12(16)17)9(13)19-5-1-2-8(22-21-20-18)6(3-5)11(14)15/h1-3,7,18H,4H2.
What are the key properties of [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate?
[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate has a molecular weight of 354.68 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate is sourced from PubChem (CID 20688573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).