methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate

C15H16O6S2 — CID 159087362

IUPACmethyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(C)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16O6S2/c1-11-4-9-14(15(10-11)23(18,19)20-2)21-12-5-7-13(8-6-12)22(3,16)17/h4-10H,1-3H3
InChIKeyKVUQPBTZKVBVBM-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.53
Rot. Bonds5

About methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate

methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate (PubChem CID 159087362) has the molecular formula C15H16O6S2 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate
PubChem CID159087362
Molecular FormulaC15H16O6S2
Molecular Weight356.42 g/mol
Exact Mass356.04
IUPAC Namemethyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(C)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16O6S2/c1-11-4-9-14(15(10-11)23(18,19)20-2)21-12-5-7-13(8-6-12)22(3,16)17/h4-10H,1-3H3
InChIKeyKVUQPBTZKVBVBM-UHFFFAOYSA-N
XLogP2.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate?
The IUPAC name of methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate (CID 159087362) is methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate.
What is the SMILES notation for methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate?
The canonical SMILES for methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate is COS(=O)(=O)c1cc(C)ccc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate?
The InChIKey is KVUQPBTZKVBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S2/c1-11-4-9-14(15(10-11)23(18,19)20-2)21-12-5-7-13(8-6-12)22(3,16)17/h4-10H,1-3H3.
What are the key properties of methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate?
methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate has a molecular weight of 356.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(4-methylsulfonylphenoxy)benzenesulfonate is sourced from PubChem (CID 159087362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).