[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate

C13H19NO5S — CID 12948660

IUPAC[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO5S/c1-10-6-8-11(9-7-10)20(16,17)19-14(5)12(15)18-13(2,3)4/h6-9H,1-5H3
InChIKeyZQCMKORYYUNZPB-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.48
Rot. Bonds3

About [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate

[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate (PubChem CID 12948660) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
PubChem CID12948660
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO5S/c1-10-6-8-11(9-7-10)20(16,17)19-14(5)12(15)18-13(2,3)4/h6-9H,1-5H3
InChIKeyZQCMKORYYUNZPB-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate (CID 12948660) is [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The InChIKey is ZQCMKORYYUNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-6-8-11(9-7-10)20(16,17)19-14(5)12(15)18-13(2,3)4/h6-9H,1-5H3.
What are the key properties of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate has a molecular weight of 301.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 12948660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).