(4-sulfoanilino)azanium chloride

C6H9ClN2O3S — CID 11172143

IUPAC(4-sulfoanilino)azanium chloride
SMILES[Cl-].[NH3+]Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H8N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4,8H,7H2,(H,9,10,11);1H
InChIKeyXIVNIDRSRRIUHQ-UHFFFAOYSA-N
MW224.67 g/mol
LogP-3.49
Rot. Bonds2

About (4-sulfoanilino)azanium chloride

(4-sulfoanilino)azanium chloride (PubChem CID 11172143) has the molecular formula C6H9ClN2O3S and a molecular weight of 224.67 g/mol. Its IUPAC name is (4-sulfoanilino)azanium chloride.

Molecular Properties

Compound Name(4-sulfoanilino)azanium chloride
PubChem CID11172143
Molecular FormulaC6H9ClN2O3S
Molecular Weight224.67 g/mol
Exact Mass224.00
IUPAC Name(4-sulfoanilino)azanium chloride
SMILES[Cl-].[NH3+]Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H8N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4,8H,7H2,(H,9,10,11);1H
InChIKeyXIVNIDRSRRIUHQ-UHFFFAOYSA-N
XLogP-3.49
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 5-3.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetamidobenzenesulfonic acid chloride
CID 53446633
Sodium 4-sulfophenylurea
CID 87590877
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 161144062
4-(pyridine-4-carbonylamino)benzenesulfonic acid
CID 25248911
4,4''-(Diazoamino)dibenzenesulfonic acid disodium salt
CID 166600375
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632

Frequently Asked Questions

What is the IUPAC name of (4-sulfoanilino)azanium chloride?
The IUPAC name of (4-sulfoanilino)azanium chloride (CID 11172143) is (4-sulfoanilino)azanium chloride.
What is the SMILES notation for (4-sulfoanilino)azanium chloride?
The canonical SMILES for (4-sulfoanilino)azanium chloride is [Cl-].[NH3+]Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (4-sulfoanilino)azanium chloride?
The InChIKey is XIVNIDRSRRIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4,8H,7H2,(H,9,10,11);1H.
What are the key properties of (4-sulfoanilino)azanium chloride?
(4-sulfoanilino)azanium chloride has a molecular weight of 224.67 g/mol, XLogP of -3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfoanilino)azanium chloride is sourced from PubChem (CID 11172143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).