tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate

C18H30N2O5S — CID 157272887

IUPACtert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3
InChIKeyAYTAXRLOZZMVSG-UHFFFAOYSA-N
MW386.51 g/mol
LogP1.56
Rot. Bonds6

About tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate

tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate (PubChem CID 157272887) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
PubChem CID157272887
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Nametert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3
InChIKeyAYTAXRLOZZMVSG-UHFFFAOYSA-N
XLogP1.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The IUPAC name of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate (CID 157272887) is tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate is CC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1.
What is the InChIKey of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The InChIKey is AYTAXRLOZZMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate has a molecular weight of 386.51 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157272887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).