methanesulfonic acid;2,3,4-trimethylaniline

C10H17NO3S — CID 173451670

IUPACmethanesulfonic acid;2,3,4-trimethylaniline
SMILESCS(=O)(=O)O.Cc1ccc(N)c(C)c1C
InChIInChI=1S/C9H13N.CH4O3S/c1-6-4-5-9(10)8(3)7(6)2;1-5(2,3)4/h4-5H,10H2,1-3H3;1H3,(H,2,3,4)
InChIKeyGFBGRNKVAPEOMZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.70
Rot. Bonds

About methanesulfonic acid;2,3,4-trimethylaniline

methanesulfonic acid;2,3,4-trimethylaniline (PubChem CID 173451670) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methanesulfonic acid;2,3,4-trimethylaniline.

Molecular Properties

Compound Namemethanesulfonic acid;2,3,4-trimethylaniline
PubChem CID173451670
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethanesulfonic acid;2,3,4-trimethylaniline
SMILESCS(=O)(=O)O.Cc1ccc(N)c(C)c1C
InChIInChI=1S/C9H13N.CH4O3S/c1-6-4-5-9(10)8(3)7(6)2;1-5(2,3)4/h4-5H,10H2,1-3H3;1H3,(H,2,3,4)
InChIKeyGFBGRNKVAPEOMZ-UHFFFAOYSA-N
XLogP1.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;2,3,4-trimethylaniline 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

3,4-dimethylbenzene-1,2-diamine;sulfuric acid
CID 175877271
N-(3-amino-2,6-dimethylphenyl)methanesulfonamide
CID 24702132
4-amino-2,3-dimethyl-N-(2,3,4-trimethylphenyl)benzamide
CID 118603729
1-amino-3,4-dimethyl-2-(sulfamoylamino)benzene
CID 114958678
2,3-dimethylbenzene-1,4-diamine;oxalic acid
CID 70167322
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
methyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 19857501
3-amino-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 43256917
N-(3-amino-2,6-dimethylphenyl)-2-methylpropane-2-sulfonamide
CID 63689329
N-(6-amino-2,3-dimethylphenyl)-2-methylpropane-2-sulfonamide
CID 55233609
(3-amino-2,6-dimethylphenyl)urea
CID 19820899

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2,3,4-trimethylaniline?
The IUPAC name of methanesulfonic acid;2,3,4-trimethylaniline (CID 173451670) is methanesulfonic acid;2,3,4-trimethylaniline.
What is the SMILES notation for methanesulfonic acid;2,3,4-trimethylaniline?
The canonical SMILES for methanesulfonic acid;2,3,4-trimethylaniline is CS(=O)(=O)O.Cc1ccc(N)c(C)c1C.
What is the InChIKey of methanesulfonic acid;2,3,4-trimethylaniline?
The InChIKey is GFBGRNKVAPEOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.CH4O3S/c1-6-4-5-9(10)8(3)7(6)2;1-5(2,3)4/h4-5H,10H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2,3,4-trimethylaniline?
methanesulfonic acid;2,3,4-trimethylaniline has a molecular weight of 231.32 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2,3,4-trimethylaniline is sourced from PubChem (CID 173451670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).