2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate

C16H24O5S3 — CID 91809459

IUPAC2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSSCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O5S3/c1-14-5-7-15(8-6-14)24(17,18)21-11-13-23-22-12-10-20-16-4-2-3-9-19-16/h5-8,16H,2-4,9-13H2,1H3
InChIKeyWJDBLPWPLQRBJB-UHFFFAOYSA-N
MW392.56 g/mol
LogP3.62
Rot. Bonds10

About 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate

2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate (PubChem CID 91809459) has the molecular formula C16H24O5S3 and a molecular weight of 392.56 g/mol. Its IUPAC name is 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
PubChem CID91809459
Molecular FormulaC16H24O5S3
Molecular Weight392.56 g/mol
Exact Mass392.08
IUPAC Name2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSSCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O5S3/c1-14-5-7-15(8-6-14)24(17,18)21-11-13-23-22-12-10-20-16-4-2-3-9-19-16/h5-8,16H,2-4,9-13H2,1H3
InChIKeyWJDBLPWPLQRBJB-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate
CID 123589856
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate (CID 91809459) is 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCSSCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is WJDBLPWPLQRBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S3/c1-14-5-7-15(8-6-14)24(17,18)21-11-13-23-22-12-10-20-16-4-2-3-9-19-16/h5-8,16H,2-4,9-13H2,1H3.
What are the key properties of 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate?
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 392.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91809459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).