4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium

C7H6N2O6SY — CID 58860099

IUPAC4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
SMILESCc1c([N+](=O)[O-])cc(S(=O)O)cc1[N+](=O)[O-].[Y]
InChIInChI=1S/C7H6N2O6S.Y/c1-4-6(8(10)11)2-5(16(14)15)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15);
InChIKeyHETNKDVEXLMVHH-UHFFFAOYSA-N
MW335.11 g/mol
LogP1.39
Rot. Bonds3

About 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium

4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium (PubChem CID 58860099) has the molecular formula C7H6N2O6SY and a molecular weight of 335.11 g/mol. Its IUPAC name is 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium.

Molecular Properties

Compound Name4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
PubChem CID58860099
Molecular FormulaC7H6N2O6SY
Molecular Weight335.11 g/mol
Exact Mass334.90
IUPAC Name4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
SMILESCc1c([N+](=O)[O-])cc(S(=O)O)cc1[N+](=O)[O-].[Y]
InChIInChI=1S/C7H6N2O6S.Y/c1-4-6(8(10)11)2-5(16(14)15)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15);
InChIKeyHETNKDVEXLMVHH-UHFFFAOYSA-N
XLogP1.39
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 51.39
H-Bond Donors ≤ 51
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

4-amino-3-nitrobenzenesulfinic acid
CID 46911807
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
2-methyl-1,3,5-trinitrobenzene
CID 87172748
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
4-methyl-3,5-dinitroaniline
CID 29574
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
CID 165455370
CID 131880892
CID 131880892
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
(3,4-dimethyl-5-nitrophenyl)boronic acid
CID 164643513
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium?
The IUPAC name of 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium (CID 58860099) is 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium.
What is the SMILES notation for 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium?
The canonical SMILES for 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium is Cc1c([N+](=O)[O-])cc(S(=O)O)cc1[N+](=O)[O-].[Y].
What is the InChIKey of 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium?
The InChIKey is HETNKDVEXLMVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O6S.Y/c1-4-6(8(10)11)2-5(16(14)15)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15);.
What are the key properties of 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium?
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium has a molecular weight of 335.11 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium is sourced from PubChem (CID 58860099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).