sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate

C9H6ClN2NaO9S — CID 20688572

IUPACsodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate
SMILESO=C(Oc1ccc(SOO[O-])c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H7ClN2O9S.Na/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;/q;+1/p-1
InChIKeyVCPRNZKJMKKYJO-UHFFFAOYSA-M
MW376.66 g/mol
LogP-2.38
Rot. Bonds8

About sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate

sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate (PubChem CID 20688572) has the molecular formula C9H6ClN2NaO9S and a molecular weight of 376.66 g/mol. Its IUPAC name is sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate.

Molecular Properties

Compound Namesodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate
PubChem CID20688572
Molecular FormulaC9H6ClN2NaO9S
Molecular Weight376.66 g/mol
Exact Mass375.94
IUPAC Namesodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate
SMILESO=C(Oc1ccc(SOO[O-])c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H7ClN2O9S.Na/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;/q;+1/p-1
InChIKeyVCPRNZKJMKKYJO-UHFFFAOYSA-M
XLogP-2.38
TPSA154.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
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

[3-nitro-4-(trioxidanylsulfanyl)phenyl] 3-chloro-2-nitropropanoate
CID 20688573
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
2-nitro-4-propan-2-yloxyphenol
CID 11820026
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
(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
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418

Frequently Asked Questions

What is the IUPAC name of sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate?
The IUPAC name of sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate (CID 20688572) is sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate.
What is the SMILES notation for sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate?
The canonical SMILES for sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate is O=C(Oc1ccc(SOO[O-])c([N+](=O)[O-])c1)C(CCl)[N+](=O)[O-].[Na+].
What is the InChIKey of sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate?
The InChIKey is VCPRNZKJMKKYJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7ClN2O9S.Na/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;/q;+1/p-1.
What are the key properties of sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate?
sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate has a molecular weight of 376.66 g/mol, XLogP of -2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-nitro-4-oxidoperoxysulfanylphenyl) 3-chloro-2-nitropropanoate is sourced from PubChem (CID 20688572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).