2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid

C10H9NO8S — CID 75488559

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
SMILESCS(=O)(=O)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO8S/c1-20(18,19)5-2-3-6(7(4-5)11(16)17)8(9(12)13)10(14)15/h2-4,8H,1H3,(H,12,13)(H,14,15)
InChIKeyPOVXPGPAWCAGJE-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.25
Rot. Bonds5

About 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid

2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid (PubChem CID 75488559) has the molecular formula C10H9NO8S and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
PubChem CID75488559
Molecular FormulaC10H9NO8S
Molecular Weight303.25 g/mol
Exact Mass303.00
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
SMILESCS(=O)(=O)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO8S/c1-20(18,19)5-2-3-6(7(4-5)11(16)17)8(9(12)13)10(14)15/h2-4,8H,1H3,(H,12,13)(H,14,15)
InChIKeyPOVXPGPAWCAGJE-UHFFFAOYSA-N
XLogP0.25
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
CID 130442262
2-(2-nitrophenyl)propanedioic acid
CID 18413218
sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate
CID 59735504
2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid
CID 86610377

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid (CID 75488559) is 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid is CS(=O)(=O)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid?
The InChIKey is POVXPGPAWCAGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO8S/c1-20(18,19)5-2-3-6(7(4-5)11(16)17)8(9(12)13)10(14)15/h2-4,8H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid?
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid has a molecular weight of 303.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid is sourced from PubChem (CID 75488559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).