4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate

C35H39NO3S — CID 139823078

IUPAC4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCCCN1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H39NO3S/c1-29-15-11-12-22-34(29)40(37,38)39-28-14-13-25-36-26-23-33(24-27-36)35(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-22,33H,13-14,23-28H2,1H3
InChIKeyZMTAOMOONZNJSR-UHFFFAOYSA-N
MW553.77 g/mol
LogP7.23
Rot. Bonds11

About 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate

4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate (PubChem CID 139823078) has the molecular formula C35H39NO3S and a molecular weight of 553.77 g/mol. Its IUPAC name is 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate
PubChem CID139823078
Molecular FormulaC35H39NO3S
Molecular Weight553.77 g/mol
Exact Mass553.27
IUPAC Name4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCCCN1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H39NO3S/c1-29-15-11-12-22-34(29)40(37,38)39-28-14-13-25-36-26-23-33(24-27-36)35(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-22,33H,13-14,23-28H2,1H3
InChIKeyZMTAOMOONZNJSR-UHFFFAOYSA-N
XLogP7.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate?
The IUPAC name of 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate (CID 139823078) is 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate?
The canonical SMILES for 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCCCCN1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate?
The InChIKey is ZMTAOMOONZNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO3S/c1-29-15-11-12-22-34(29)40(37,38)39-28-14-13-25-36-26-23-33(24-27-36)35(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-22,33H,13-14,23-28H2,1H3.
What are the key properties of 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate?
4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate has a molecular weight of 553.77 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate is sourced from PubChem (CID 139823078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).