(3-methyl-2-nitrophenyl) ethanesulfonate

C₉H₁₁NO₅S — CID 117063880

About (3-methyl-2-nitrophenyl) ethanesulfonate

(3-methyl-2-nitrophenyl) ethanesulfonate (PubChem CID 117063880) has the molecular formula C₉H₁₁NO₅S and a molecular weight of 245.26 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl) ethanesulfonate.

Molecular Properties

• Compound Name: (3-methyl-2-nitrophenyl) ethanesulfonate
• PubChem CID: 117063880
• Molecular Formula: C₉H₁₁NO₅S
• Molecular Weight: 245.26 g/mol
• Exact Mass: 245.04
• IUPAC Name: (3-methyl-2-nitrophenyl) ethanesulfonate
• SMILES: CCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO5S/c1-3-16(13,14)15-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3
• InChIKey: BNRVHQADNCRZJL-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.26
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl) ethanesulfonate?

The IUPAC name of (3-methyl-2-nitrophenyl) ethanesulfonate (CID 117063880) is (3-methyl-2-nitrophenyl) ethanesulfonate.

What is the SMILES notation for (3-methyl-2-nitrophenyl) ethanesulfonate?

The canonical SMILES for (3-methyl-2-nitrophenyl) ethanesulfonate is CCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-].

What is the InChIKey of (3-methyl-2-nitrophenyl) ethanesulfonate?

The InChIKey is BNRVHQADNCRZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-3-16(13,14)15-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3.

What are the key properties of (3-methyl-2-nitrophenyl) ethanesulfonate?

(3-methyl-2-nitrophenyl) ethanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-nitrophenyl) ethanesulfonate is sourced from PubChem (CID 117063880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117063880 — identifiers, structure, computed properties (public domain)

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