2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate

C16H18O6S2 — CID 122223306

IUPAC2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O6S2/c1-14-7-9-16(10-8-14)24(19,20)22-12-11-21-13-23(17,18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyMJHYKYABHVRZPJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.15
Rot. Bonds8

About 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate

2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 122223306) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID122223306
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O6S2/c1-14-7-9-16(10-8-14)24(19,20)22-12-11-21-13-23(17,18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyMJHYKYABHVRZPJ-UHFFFAOYSA-N
XLogP2.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate (CID 122223306) is 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is MJHYKYABHVRZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S2/c1-14-7-9-16(10-8-14)24(19,20)22-12-11-21-13-23(17,18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate?
2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 370.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122223306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).