2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate

C17H20O6S2 — CID 138969657

IUPAC2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)COCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-14-3-7-16(8-4-14)24(18,19)13-22-11-12-23-25(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyGWJNJJGWCZYPFE-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.46
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate

2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 138969657) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID138969657
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Name2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)COCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-14-3-7-16(8-4-14)24(18,19)13-22-11-12-23-25(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyGWJNJJGWCZYPFE-UHFFFAOYSA-N
XLogP2.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.46
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-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate (CID 138969657) is 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)COCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is GWJNJJGWCZYPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S2/c1-14-3-7-16(8-4-14)24(18,19)13-22-11-12-23-25(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate?
2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 384.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 138969657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).