4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate

C16H18N2O7S — CID 12800847

IUPAC4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate
SMILESCc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4.C7H8O3S/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5-6,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyZJAQACXKALJYMZ-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.84
Rot. Bonds5

About 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate

4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate (PubChem CID 12800847) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate
PubChem CID12800847
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate
SMILESCc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4.C7H8O3S/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5-6,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyZJAQACXKALJYMZ-UHFFFAOYSA-N
XLogP1.84
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate (CID 12800847) is 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate is Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate?
The InChIKey is ZJAQACXKALJYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C7H8O3S/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5-6,10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate?
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate has a molecular weight of 382.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl 2-aminoacetate is sourced from PubChem (CID 12800847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).