sodium 3-nitro-4-phenoxybenzenesulfinate

C12H8NNaO5S — CID 24941763

IUPACsodium 3-nitro-4-phenoxybenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Oc1ccccc1.[Na+]
InChIInChI=1S/C12H9NO5S.Na/c14-13(15)11-8-10(19(16)17)6-7-12(11)18-9-4-2-1-3-5-9;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeySJCSVFUQNQPELJ-UHFFFAOYSA-M
MW301.25 g/mol
LogP-0.37
Rot. Bonds4

About sodium 3-nitro-4-phenoxybenzenesulfinate

sodium 3-nitro-4-phenoxybenzenesulfinate (PubChem CID 24941763) has the molecular formula C12H8NNaO5S and a molecular weight of 301.25 g/mol. Its IUPAC name is sodium 3-nitro-4-phenoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3-nitro-4-phenoxybenzenesulfinate
PubChem CID24941763
Molecular FormulaC12H8NNaO5S
Molecular Weight301.25 g/mol
Exact Mass301.00
IUPAC Namesodium 3-nitro-4-phenoxybenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Oc1ccccc1.[Na+]
InChIInChI=1S/C12H9NO5S.Na/c14-13(15)11-8-10(19(16)17)6-7-12(11)18-9-4-2-1-3-5-9;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeySJCSVFUQNQPELJ-UHFFFAOYSA-M
XLogP-0.37
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-3-nitro-4-phenoxybenzenesulfinamide
CID 144610134
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
CID 174703416
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
CID 157443998
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
CID 59847586
1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole
CID 71475904
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
silver;sodium;benzenesulfinate;nitrate
CID 160704596
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511

Frequently Asked Questions

What is the IUPAC name of sodium 3-nitro-4-phenoxybenzenesulfinate?
The IUPAC name of sodium 3-nitro-4-phenoxybenzenesulfinate (CID 24941763) is sodium 3-nitro-4-phenoxybenzenesulfinate.
What is the SMILES notation for sodium 3-nitro-4-phenoxybenzenesulfinate?
The canonical SMILES for sodium 3-nitro-4-phenoxybenzenesulfinate is O=[N+]([O-])c1cc(S(=O)[O-])ccc1Oc1ccccc1.[Na+].
What is the InChIKey of sodium 3-nitro-4-phenoxybenzenesulfinate?
The InChIKey is SJCSVFUQNQPELJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO5S.Na/c14-13(15)11-8-10(19(16)17)6-7-12(11)18-9-4-2-1-3-5-9;/h1-8H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-nitro-4-phenoxybenzenesulfinate?
sodium 3-nitro-4-phenoxybenzenesulfinate has a molecular weight of 301.25 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-nitro-4-phenoxybenzenesulfinate is sourced from PubChem (CID 24941763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).