3-amino-2-chlorobenzenesulfonic acid

C6H6ClNO3S — CID 3018165

IUPAC3-amino-2-chlorobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C6H6ClNO3S/c7-6-4(8)2-1-3-5(6)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyIUYPGBXHRROEGG-UHFFFAOYSA-N
MW207.64 g/mol
LogP1.17
Rot. Bonds1

About 3-amino-2-chlorobenzenesulfonic acid

3-amino-2-chlorobenzenesulfonic acid (PubChem CID 3018165) has the molecular formula C6H6ClNO3S and a molecular weight of 207.64 g/mol. Its IUPAC name is 3-amino-2-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-2-chlorobenzenesulfonic acid
PubChem CID3018165
Molecular FormulaC6H6ClNO3S
Molecular Weight207.64 g/mol
Exact Mass206.98
IUPAC Name3-amino-2-chlorobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C6H6ClNO3S/c7-6-4(8)2-1-3-5(6)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyIUYPGBXHRROEGG-UHFFFAOYSA-N
XLogP1.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.64
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chlorobenzenesulfonic acid?
The IUPAC name of 3-amino-2-chlorobenzenesulfonic acid (CID 3018165) is 3-amino-2-chlorobenzenesulfonic acid.
What is the SMILES notation for 3-amino-2-chlorobenzenesulfonic acid?
The canonical SMILES for 3-amino-2-chlorobenzenesulfonic acid is Nc1cccc(S(=O)(=O)O)c1Cl.
What is the InChIKey of 3-amino-2-chlorobenzenesulfonic acid?
The InChIKey is IUYPGBXHRROEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S/c7-6-4(8)2-1-3-5(6)12(9,10)11/h1-3H,8H2,(H,9,10,11).
What are the key properties of 3-amino-2-chlorobenzenesulfonic acid?
3-amino-2-chlorobenzenesulfonic acid has a molecular weight of 207.64 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 3018165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).