(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid

C12H19NO4S — CID 150737660

IUPAC(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
SMILESCOc1c(N)cc(C(C)(C)C)cc1CS(=O)(=O)O
InChIInChI=1S/C12H19NO4S/c1-12(2,3)9-5-8(7-18(14,15)16)11(17-4)10(13)6-9/h5-6H,7,13H2,1-4H3,(H,14,15,16)
InChIKeyJTDVICNKQZDBSJ-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.96
Rot. Bonds3

About (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid

(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid (PubChem CID 150737660) 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)methanesulfonic acid.

Molecular Properties

Compound Name(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
PubChem CID150737660
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
SMILESCOc1c(N)cc(C(C)(C)C)cc1CS(=O)(=O)O
InChIInChI=1S/C12H19NO4S/c1-12(2,3)9-5-8(7-18(14,15)16)11(17-4)10(13)6-9/h5-6H,7,13H2,1-4H3,(H,14,15,16)
InChIKeyJTDVICNKQZDBSJ-UHFFFAOYSA-N
XLogP1.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid?
The IUPAC name of (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid (CID 150737660) is (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid?
The canonical SMILES for (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid is COc1c(N)cc(C(C)(C)C)cc1CS(=O)(=O)O.
What is the InChIKey of (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid?
The InChIKey is JTDVICNKQZDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(2,3)9-5-8(7-18(14,15)16)11(17-4)10(13)6-9/h5-6H,7,13H2,1-4H3,(H,14,15,16).
What are the key properties of (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid?
(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid has a molecular weight of 273.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 150737660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).