(4-carboxy-2-sulfanylphenyl)azanium chloride

C7H8ClNO2S — CID 11217986

IUPAC(4-carboxy-2-sulfanylphenyl)azanium chloride
SMILES[Cl-].[NH3+]c1ccc(C(=O)O)cc1S
InChIInChI=1S/C7H7NO2S.ClH/c8-5-2-1-4(7(9)10)3-6(5)11;/h1-3,11H,8H2,(H,9,10);1H
InChIKeyJDKUQNGATAJKNQ-UHFFFAOYSA-N
MW205.67 g/mol
LogP-2.45
Rot. Bonds1

About (4-carboxy-2-sulfanylphenyl)azanium chloride

(4-carboxy-2-sulfanylphenyl)azanium chloride (PubChem CID 11217986) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is (4-carboxy-2-sulfanylphenyl)azanium chloride.

Molecular Properties

Compound Name(4-carboxy-2-sulfanylphenyl)azanium chloride
PubChem CID11217986
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name(4-carboxy-2-sulfanylphenyl)azanium chloride
SMILES[Cl-].[NH3+]c1ccc(C(=O)O)cc1S
InChIInChI=1S/C7H7NO2S.ClH/c8-5-2-1-4(7(9)10)3-6(5)11;/h1-3,11H,8H2,(H,9,10);1H
InChIKeyJDKUQNGATAJKNQ-UHFFFAOYSA-N
XLogP-2.45
TPSA64.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-sulfanylphenyl)azanium chloride?
The IUPAC name of (4-carboxy-2-sulfanylphenyl)azanium chloride (CID 11217986) is (4-carboxy-2-sulfanylphenyl)azanium chloride.
What is the SMILES notation for (4-carboxy-2-sulfanylphenyl)azanium chloride?
The canonical SMILES for (4-carboxy-2-sulfanylphenyl)azanium chloride is [Cl-].[NH3+]c1ccc(C(=O)O)cc1S.
What is the InChIKey of (4-carboxy-2-sulfanylphenyl)azanium chloride?
The InChIKey is JDKUQNGATAJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S.ClH/c8-5-2-1-4(7(9)10)3-6(5)11;/h1-3,11H,8H2,(H,9,10);1H.
What are the key properties of (4-carboxy-2-sulfanylphenyl)azanium chloride?
(4-carboxy-2-sulfanylphenyl)azanium chloride has a molecular weight of 205.67 g/mol, XLogP of -2.45, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-sulfanylphenyl)azanium chloride is sourced from PubChem (CID 11217986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).