2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate

C16H20O9S2 — CID 158521321

IUPAC2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
SMILESCOc1ccc(OS(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/C16H18O8S2.H2O/c1-13-3-9-16(10-4-13)25(17,18)22-11-12-23-26(19,20)24-15-7-5-14(21-2)6-8-15;/h3-10H,11-12H2,1-2H3;1H2
InChIKeyJNOCYNCKKFBVSG-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.22
Rot. Bonds9

About 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate

2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate (PubChem CID 158521321) has the molecular formula C16H20O9S2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
PubChem CID158521321
Molecular FormulaC16H20O9S2
Molecular Weight420.46 g/mol
Exact Mass420.05
IUPAC Name2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
SMILESCOc1ccc(OS(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/C16H18O8S2.H2O/c1-13-3-9-16(10-4-13)25(17,18)22-11-12-23-26(19,20)24-15-7-5-14(21-2)6-8-15;/h3-10H,11-12H2,1-2H3;1H2
InChIKeyJNOCYNCKKFBVSG-UHFFFAOYSA-N
XLogP1.22
TPSA136.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.22
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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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
CID 101412692
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 11656939
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate?
The IUPAC name of 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate (CID 158521321) is 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate.
What is the SMILES notation for 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate?
The canonical SMILES for 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate is COc1ccc(OS(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1.O.
What is the InChIKey of 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate?
The InChIKey is JNOCYNCKKFBVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8S2.H2O/c1-13-3-9-16(10-4-13)25(17,18)22-11-12-23-26(19,20)24-15-7-5-14(21-2)6-8-15;/h3-10H,11-12H2,1-2H3;1H2.
What are the key properties of 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate?
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate has a molecular weight of 420.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate is sourced from PubChem (CID 158521321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).