2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate

C24H26O8S2 — CID 3090847

IUPAC2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O8S2/c1-19-7-11-21(12-8-19)33(25,26)31-17-15-29-23-5-3-4-6-24(23)30-16-18-32-34(27,28)22-13-9-20(2)10-14-22/h3-14H,15-18H2,1-2H3
InChIKeyYGDKRYNTGOUJKA-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.87
Rot. Bonds12

About 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 3090847) has the molecular formula C24H26O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID3090847
Molecular FormulaC24H26O8S2
Molecular Weight506.60 g/mol
Exact Mass506.11
IUPAC Name2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O8S2/c1-19-7-11-21(12-8-19)33(25,26)31-17-15-29-23-5-3-4-6-24(23)30-16-18-32-34(27,28)22-13-9-20(2)10-14-22/h3-14H,15-18H2,1-2H3
InChIKeyYGDKRYNTGOUJKA-UHFFFAOYSA-N
XLogP3.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate (CID 3090847) is 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is YGDKRYNTGOUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8S2/c1-19-7-11-21(12-8-19)33(25,26)31-17-15-29-23-5-3-4-6-24(23)30-16-18-32-34(27,28)22-13-9-20(2)10-14-22/h3-14H,15-18H2,1-2H3.
What are the key properties of 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 506.60 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).