2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C32H34O5S2 — CID 86629346

IUPAC2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O5S2/c1-27-17-19-31(20-18-27)39(33,34)37-24-23-35-21-22-36-25-26-38-32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20H,21-26H2,1H3
InChIKeyIEQWRHNTDKMRIU-UHFFFAOYSA-N
MW562.75 g/mol
LogP6.46
Rot. Bonds15

About 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 86629346) has the molecular formula C32H34O5S2 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID86629346
Molecular FormulaC32H34O5S2
Molecular Weight562.75 g/mol
Exact Mass562.18
IUPAC Name2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O5S2/c1-27-17-19-31(20-18-27)39(33,34)37-24-23-35-21-22-36-25-26-38-32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20H,21-26H2,1H3
InChIKeyIEQWRHNTDKMRIU-UHFFFAOYSA-N
XLogP6.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.46
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 86629346) is 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is IEQWRHNTDKMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O5S2/c1-27-17-19-31(20-18-27)39(33,34)37-24-23-35-21-22-36-25-26-38-32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20H,21-26H2,1H3.
What are the key properties of 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 562.75 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).