2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid

C12H15NO6S — CID 23382718

IUPAC2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid
SMILESCCC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO6S/c1-3-8(2)9-4-6-10(7-5-9)20(18,19)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15)
InChIKeyNPNCVILCFIJYNO-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.66
Rot. Bonds6

About 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid

2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid (PubChem CID 23382718) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid
PubChem CID23382718
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid
SMILESCCC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO6S/c1-3-8(2)9-4-6-10(7-5-9)20(18,19)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15)
InChIKeyNPNCVILCFIJYNO-UHFFFAOYSA-N
XLogP1.66
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid?
The IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid (CID 23382718) is 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid?
The canonical SMILES for 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid is CCC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid?
The InChIKey is NPNCVILCFIJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-3-8(2)9-4-6-10(7-5-9)20(18,19)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid?
2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid has a molecular weight of 301.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)sulfonyl-2-nitroacetic acid is sourced from PubChem (CID 23382718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).