2-(2-nitrophenyl)sulfonylacetic acid

C8H7NO6S — CID 726917

IUPAC2-(2-nitrophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyMWXQLKQDSAWKFW-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.45
Rot. Bonds4

About 2-(2-nitrophenyl)sulfonylacetic acid

2-(2-nitrophenyl)sulfonylacetic acid (PubChem CID 726917) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfonylacetic acid
PubChem CID726917
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name2-(2-nitrophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyMWXQLKQDSAWKFW-UHFFFAOYSA-N
XLogP0.45
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.45
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-(2-nitrophenyl)sulfonylacetic acid?
The IUPAC name of 2-(2-nitrophenyl)sulfonylacetic acid (CID 726917) is 2-(2-nitrophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(2-nitrophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(2-nitrophenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfonylacetic acid?
The InChIKey is MWXQLKQDSAWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11).
What are the key properties of 2-(2-nitrophenyl)sulfonylacetic acid?
2-(2-nitrophenyl)sulfonylacetic acid has a molecular weight of 245.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfonylacetic acid is sourced from PubChem (CID 726917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).