sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid

C9H10NNaO7S — CID 173350618

IUPACsodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H9NO7S.Na.H/c1-17-9(11)8-4-7(10(12)13)3-2-6(8)5-18(14,15)16;;/h2-4H,5H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyNXZYUVVYBGZTAQ-UHFFFAOYSA-N
MW299.24 g/mol
LogP-2.11
Rot. Bonds4

About sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid

sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid (PubChem CID 173350618) has the molecular formula C9H10NNaO7S and a molecular weight of 299.24 g/mol. Its IUPAC name is sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
PubChem CID173350618
Molecular FormulaC9H10NNaO7S
Molecular Weight299.24 g/mol
Exact Mass299.01
IUPAC Namesodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H9NO7S.Na.H/c1-17-9(11)8-4-7(10(12)13)3-2-6(8)5-18(14,15)16;;/h2-4H,5H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyNXZYUVVYBGZTAQ-UHFFFAOYSA-N
XLogP-2.11
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
CID 87779834
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
CID 175897121
CID 175897121
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid?
The IUPAC name of sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid (CID 173350618) is sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid.
What is the SMILES notation for sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid?
The canonical SMILES for sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid is COC(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid?
The InChIKey is NXZYUVVYBGZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7S.Na.H/c1-17-9(11)8-4-7(10(12)13)3-2-6(8)5-18(14,15)16;;/h2-4H,5H2,1H3,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid?
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid has a molecular weight of 299.24 g/mol, XLogP of -2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid is sourced from PubChem (CID 173350618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).