(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate

C12H19NO4S — CID 118168183

IUPAC(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate
SMILESCOc1c(N)cc(C(C)(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C12H19NO4S/c1-12(2,3)8-6-9(13)11(16-4)10(7-8)17-18(5,14)15/h6-7H,13H2,1-5H3
InChIKeyKOQVWFUNJRCAEM-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.91
Rot. Bonds3

About (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate

(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate (PubChem CID 118168183) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate
PubChem CID118168183
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate
SMILESCOc1c(N)cc(C(C)(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C12H19NO4S/c1-12(2,3)8-6-9(13)11(16-4)10(7-8)17-18(5,14)15/h6-7H,13H2,1-5H3
InChIKeyKOQVWFUNJRCAEM-UHFFFAOYSA-N
XLogP1.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate?
The IUPAC name of (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate (CID 118168183) is (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate?
The canonical SMILES for (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate is COc1c(N)cc(C(C)(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate?
The InChIKey is KOQVWFUNJRCAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(2,3)8-6-9(13)11(16-4)10(7-8)17-18(5,14)15/h6-7H,13H2,1-5H3.
What are the key properties of (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate?
(3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate has a molecular weight of 273.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-tert-butyl-2-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 118168183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).