2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid

C11H14O4S — CID 22717092

IUPAC2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid
SMILESC=C(C)COc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-8(2)7-15-10-5-4-9(3)11(6-10)16(12,13)14/h4-6H,1,7H2,2-3H3,(H,12,13,14)
InChIKeyDPDWAUFGPSJTKT-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid

2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid (PubChem CID 22717092) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid
PubChem CID22717092
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid
SMILESC=C(C)COc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-8(2)7-15-10-5-4-9(3)11(6-10)16(12,13)14/h4-6H,1,7H2,2-3H3,(H,12,13,14)
InChIKeyDPDWAUFGPSJTKT-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid 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

CID 131845691
CID 131845691
2-methyl-5-(2-methylprop-2-enoxy)pyridine
CID 130695964
2-methyl-4-(2-methylprop-2-enoxy)pyridine
CID 127009570
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
1-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 14523499
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
2-(3,4-dimethylphenoxy)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
CID 17113230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid?
The IUPAC name of 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid (CID 22717092) is 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid?
The canonical SMILES for 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid is C=C(C)COc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid?
The InChIKey is DPDWAUFGPSJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(2)7-15-10-5-4-9(3)11(6-10)16(12,13)14/h4-6H,1,7H2,2-3H3,(H,12,13,14).
What are the key properties of 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid?
2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid is sourced from PubChem (CID 22717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).