benzyl(phenyl)azanium;4-methylbenzenesulfonate

C20H21NO3S — CID 139812719

IUPACbenzyl(phenyl)azanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(C[NH2+]c2ccccc2)cc1
InChIInChI=1S/C13H13N.C7H8O3S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,14H,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyLBRVBOQRMLWXNV-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.98
Rot. Bonds4

About benzyl(phenyl)azanium;4-methylbenzenesulfonate

benzyl(phenyl)azanium;4-methylbenzenesulfonate (PubChem CID 139812719) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is benzyl(phenyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl(phenyl)azanium;4-methylbenzenesulfonate
PubChem CID139812719
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namebenzyl(phenyl)azanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(C[NH2+]c2ccccc2)cc1
InChIInChI=1S/C13H13N.C7H8O3S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,14H,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyLBRVBOQRMLWXNV-UHFFFAOYSA-N
XLogP2.98
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
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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Related Compounds

bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683

Frequently Asked Questions

What is the IUPAC name of benzyl(phenyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of benzyl(phenyl)azanium;4-methylbenzenesulfonate (CID 139812719) is benzyl(phenyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl(phenyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for benzyl(phenyl)azanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc(C[NH2+]c2ccccc2)cc1.
What is the InChIKey of benzyl(phenyl)azanium;4-methylbenzenesulfonate?
The InChIKey is LBRVBOQRMLWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C7H8O3S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,14H,11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl(phenyl)azanium;4-methylbenzenesulfonate?
benzyl(phenyl)azanium;4-methylbenzenesulfonate has a molecular weight of 355.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(phenyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).