sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate

C10H10NNaO9S2 — CID 59735504

IUPACsodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate
SMILESCS(=O)(=O)c1ccc(C(C=O)C(O)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C10H11NO9S2.Na/c1-21(16,17)6-2-3-7(9(4-6)11(14)15)8(5-12)10(13)22(18,19)20;/h2-5,8,10,13H,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyPOVALZNWVOABDL-UHFFFAOYSA-M
MW375.31 g/mol
LogP-3.85
Rot. Bonds6

About sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate

sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate (PubChem CID 59735504) has the molecular formula C10H10NNaO9S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate
PubChem CID59735504
Molecular FormulaC10H10NNaO9S2
Molecular Weight375.31 g/mol
Exact Mass374.97
IUPAC Namesodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate
SMILESCS(=O)(=O)c1ccc(C(C=O)C(O)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C10H11NO9S2.Na/c1-21(16,17)6-2-3-7(9(4-6)11(14)15)8(5-12)10(13)22(18,19)20;/h2-5,8,10,13H,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyPOVALZNWVOABDL-UHFFFAOYSA-M
XLogP-3.85
TPSA171.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 5-3.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
CID 130442262
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate (CID 59735504) is sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate is CS(=O)(=O)c1ccc(C(C=O)C(O)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate?
The InChIKey is POVALZNWVOABDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO9S2.Na/c1-21(16,17)6-2-3-7(9(4-6)11(14)15)8(5-12)10(13)22(18,19)20;/h2-5,8,10,13H,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate?
sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate has a molecular weight of 375.31 g/mol, XLogP of -3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59735504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).