2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid

C10H9NO6S — CID 20659349

IUPAC2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid
SMILESC=Cc1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6S/c1-2-7-3-5-8(6-4-7)18(16,17)9(10(12)13)11(14)15/h2-6,9H,1H2,(H,12,13)
InChIKeyYBLOSJOOSVMDCC-UHFFFAOYSA-N
MW271.25 g/mol
LogP0.79
Rot. Bonds5

About 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid

2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid (PubChem CID 20659349) has the molecular formula C10H9NO6S and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid.

Molecular Properties

Compound Name2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid
PubChem CID20659349
Molecular FormulaC10H9NO6S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid
SMILESC=Cc1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6S/c1-2-7-3-5-8(6-4-7)18(16,17)9(10(12)13)11(14)15/h2-6,9H,1H2,(H,12,13)
InChIKeyYBLOSJOOSVMDCC-UHFFFAOYSA-N
XLogP0.79
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.79
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-ethenylphenyl)sulfonyl-2-nitroacetic acid?
The IUPAC name of 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid (CID 20659349) is 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid.
What is the SMILES notation for 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid?
The canonical SMILES for 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid is C=Cc1ccc(S(=O)(=O)C(C(=O)O)[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid?
The InChIKey is YBLOSJOOSVMDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S/c1-2-7-3-5-8(6-4-7)18(16,17)9(10(12)13)11(14)15/h2-6,9H,1H2,(H,12,13).
What are the key properties of 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid?
2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid has a molecular weight of 271.25 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)sulfonyl-2-nitroacetic acid is sourced from PubChem (CID 20659349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).