4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate

C10H15NO3S — CID 4609054

IUPAC4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1[NH3+]
InChIInChI=1S/C10H15NO3S/c1-6(2)8-5-9(11)7(3)4-10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14)
InChIKeyALUOGQIJYSFBDJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.90
Rot. Bonds2

About 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate

4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 4609054) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID4609054
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1[NH3+]
InChIInChI=1S/C10H15NO3S/c1-6(2)8-5-9(11)7(3)4-10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14)
InChIKeyALUOGQIJYSFBDJ-UHFFFAOYSA-N
XLogP0.90
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 176879737
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332

Frequently Asked Questions

What is the IUPAC name of 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate (CID 4609054) is 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1[NH3+].
What is the InChIKey of 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is ALUOGQIJYSFBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-6(2)8-5-9(11)7(3)4-10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14).
What are the key properties of 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate?
4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 229.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 4609054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).