2-(2-aminoethyl)-5-chlorobenzenesulfonic acid

C8H10ClNO3S — CID 53407007

IUPAC2-(2-aminoethyl)-5-chlorobenzenesulfonic acid
SMILESNCCc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C8H10ClNO3S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5H,3-4,10H2,(H,11,12,13)
InChIKeyZVVOJBLXRHZTSL-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.09
Rot. Bonds3

About 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid

2-(2-aminoethyl)-5-chlorobenzenesulfonic acid (PubChem CID 53407007) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-chlorobenzenesulfonic acid
PubChem CID53407007
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Name2-(2-aminoethyl)-5-chlorobenzenesulfonic acid
SMILESNCCc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C8H10ClNO3S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5H,3-4,10H2,(H,11,12,13)
InChIKeyZVVOJBLXRHZTSL-UHFFFAOYSA-N
XLogP1.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid?
The IUPAC name of 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid (CID 53407007) is 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid.
What is the SMILES notation for 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid?
The canonical SMILES for 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid is NCCc1ccc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid?
The InChIKey is ZVVOJBLXRHZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c9-7-2-1-6(3-4-10)8(5-7)14(11,12)13/h1-2,5H,3-4,10H2,(H,11,12,13).
What are the key properties of 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid?
2-(2-aminoethyl)-5-chlorobenzenesulfonic acid has a molecular weight of 235.69 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-chlorobenzenesulfonic acid is sourced from PubChem (CID 53407007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).