(4-chlorophenyl)azanium;4-methylbenzenesulfonate

C13H14ClNO3S — CID 139082434

IUPAC(4-chlorophenyl)azanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C7H8O3S.C6H6ClN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,8,9,10);1-4H,8H2
InChIKeyJRBWXPJGGKKIOX-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.11
Rot. Bonds1

About (4-chlorophenyl)azanium;4-methylbenzenesulfonate

(4-chlorophenyl)azanium;4-methylbenzenesulfonate (PubChem CID 139082434) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is (4-chlorophenyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl)azanium;4-methylbenzenesulfonate
PubChem CID139082434
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name(4-chlorophenyl)azanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C7H8O3S.C6H6ClN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,8,9,10);1-4H,8H2
InChIKeyJRBWXPJGGKKIOX-UHFFFAOYSA-N
XLogP2.11
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
(4-chlorophenyl)-(4-methylphenyl)-(4-methylsulfonylphenyl)sulfanium
CID 58963853
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of (4-chlorophenyl)azanium;4-methylbenzenesulfonate (CID 139082434) is (4-chlorophenyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for (4-chlorophenyl)azanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)azanium;4-methylbenzenesulfonate?
The InChIKey is JRBWXPJGGKKIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H6ClN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,8,9,10);1-4H,8H2.
What are the key properties of (4-chlorophenyl)azanium;4-methylbenzenesulfonate?
(4-chlorophenyl)azanium;4-methylbenzenesulfonate has a molecular weight of 299.78 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139082434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).