benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid

C20H27NO5S — CID 13077333

IUPACbenzyl 6-aminohexanoate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-11,14H2;2-5H,1H3,(H,8,9,10)
InChIKeyLYALXYNFZAQLQW-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.49
Rot. Bonds8

About benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid

benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid (PubChem CID 13077333) has the molecular formula C20H27NO5S and a molecular weight of 393.50 g/mol. Its IUPAC name is benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 6-aminohexanoate;4-methylbenzenesulfonic acid
PubChem CID13077333
Molecular FormulaC20H27NO5S
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC Namebenzyl 6-aminohexanoate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-11,14H2;2-5H,1H3,(H,8,9,10)
InChIKeyLYALXYNFZAQLQW-UHFFFAOYSA-N
XLogP3.49
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid (CID 13077333) is benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid?
The InChIKey is LYALXYNFZAQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C7H8O3S/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-11,14H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid?
benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid has a molecular weight of 393.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-aminohexanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 13077333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).