ethyl 4-methylbenzenesulfonate

C9H12O3S — CID 6638

IUPACethyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyVRZVPALEJCLXPR-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.72
Rot. Bonds3

About ethyl 4-methylbenzenesulfonate

ethyl 4-methylbenzenesulfonate (PubChem CID 6638) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methylbenzenesulfonate
PubChem CID6638
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Nameethyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyVRZVPALEJCLXPR-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-methylbenzenesulfonate 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

P-Toluenesulfonamide
CID 6269
p-Toluenesulfonic acid
CID 6101
4-Methylbenzenesulfonyl fluoride
CID 9965
Sodium Xylenesulfonate
CID 23668192
p-Toluenesulfonic acid monohydrate
CID 521998
4-Toluenesulfonyl chloride
CID 7397
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
p-Toluenesulfonyl isocyanate
CID 77703
Toluenesulfonamide formaldehyde resin
CID 159985
Sodium p-decylbenzenesulfonate
CID 23671430
Benzenesulfonamide, N,N,4-trimethyl-
CID 11743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylbenzenesulfonate?
The IUPAC name of ethyl 4-methylbenzenesulfonate (CID 6638) is ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 4-methylbenzenesulfonate?
The canonical SMILES for ethyl 4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-methylbenzenesulfonate?
The InChIKey is VRZVPALEJCLXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methylbenzenesulfonate?
ethyl 4-methylbenzenesulfonate has a molecular weight of 200.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 6638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).