2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid

C9H9Cl2NO3S — CID 170554786

IUPAC2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid
SMILESO=S(=O)(O)CC/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5-6H,3-4H2,(H,13,14,15)/b12-6+
InChIKeyOVDKNCREYWMXEI-WUXMJOGZSA-N
MW282.15 g/mol
LogP2.30
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid

2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid (PubChem CID 170554786) has the molecular formula C9H9Cl2NO3S and a molecular weight of 282.15 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid
PubChem CID170554786
Molecular FormulaC9H9Cl2NO3S
Molecular Weight282.15 g/mol
Exact Mass280.97
IUPAC Name2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid
SMILESO=S(=O)(O)CC/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5-6H,3-4H2,(H,13,14,15)/b12-6+
InChIKeyOVDKNCREYWMXEI-WUXMJOGZSA-N
XLogP2.30
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid (CID 170554786) is 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid is O=S(=O)(O)CC/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid?
The InChIKey is OVDKNCREYWMXEI-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H9Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5-6H,3-4H2,(H,13,14,15)/b12-6+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid?
2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid has a molecular weight of 282.15 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid is sourced from PubChem (CID 170554786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).