4-amino-2-chlorobenzenesulfonic acid

C6H6ClNO3S — CID 15850359

IUPAC4-amino-2-chlorobenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C6H6ClNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyYPECXEWEXWBMNK-UHFFFAOYSA-N
MW207.64 g/mol
LogP1.17
Rot. Bonds1

About 4-amino-2-chlorobenzenesulfonic acid

4-amino-2-chlorobenzenesulfonic acid (PubChem CID 15850359) has the molecular formula C6H6ClNO3S and a molecular weight of 207.64 g/mol. Its IUPAC name is 4-amino-2-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-chlorobenzenesulfonic acid
PubChem CID15850359
Molecular FormulaC6H6ClNO3S
Molecular Weight207.64 g/mol
Exact Mass206.98
IUPAC Name4-amino-2-chlorobenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C6H6ClNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyYPECXEWEXWBMNK-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 4-amino-2-chlorobenzenesulfonic acid?
The IUPAC name of 4-amino-2-chlorobenzenesulfonic acid (CID 15850359) is 4-amino-2-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-amino-2-chlorobenzenesulfonic acid?
The canonical SMILES for 4-amino-2-chlorobenzenesulfonic acid is Nc1ccc(S(=O)(=O)O)c(Cl)c1.
What is the InChIKey of 4-amino-2-chlorobenzenesulfonic acid?
The InChIKey is YPECXEWEXWBMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11).
What are the key properties of 4-amino-2-chlorobenzenesulfonic acid?
4-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 4-amino-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 15850359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).