2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate

C30H30O4S2 — CID 86629341

IUPAC2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O4S2/c1-25-17-19-29(20-18-25)36(31,32)34-22-21-33-23-24-35-30(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,21-24H2,1H3
InChIKeyJXVCCMBCLYSFFX-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.44
Rot. Bonds12

About 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate

2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 86629341) has the molecular formula C30H30O4S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID86629341
Molecular FormulaC30H30O4S2
Molecular Weight518.70 g/mol
Exact Mass518.16
IUPAC Name2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O4S2/c1-25-17-19-29(20-18-25)36(31,32)34-22-21-33-23-24-35-30(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,21-24H2,1H3
InChIKeyJXVCCMBCLYSFFX-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate (CID 86629341) is 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is JXVCCMBCLYSFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4S2/c1-25-17-19-29(20-18-25)36(31,32)34-22-21-33-23-24-35-30(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,21-24H2,1H3.
What are the key properties of 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate?
2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 518.70 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tritylsulfanylethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86629341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).