2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid

C11H13NO6S — CID 58962100

IUPAC2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c1-7(2)8-3-5-9(6-4-8)19(17,18)10(11(13)14)12(15)16/h3-7,10H,1-2H3,(H,13,14)
InChIKeyTWGVZXJKTAEFDU-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.27
Rot. Bonds5

About 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid

2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid (PubChem CID 58962100) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
PubChem CID58962100
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c1-7(2)8-3-5-9(6-4-8)19(17,18)10(11(13)14)12(15)16/h3-7,10H,1-2H3,(H,13,14)
InChIKeyTWGVZXJKTAEFDU-UHFFFAOYSA-N
XLogP1.27
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.27
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-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid?
The IUPAC name of 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid (CID 58962100) is 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid is CC(C)c1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid?
The InChIKey is TWGVZXJKTAEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7(2)8-3-5-9(6-4-8)19(17,18)10(11(13)14)12(15)16/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid?
2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid has a molecular weight of 287.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid is sourced from PubChem (CID 58962100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).