(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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Related Compounds

2-Methoxy-3,5-dimethylaniline
CID 20210053
3,5-Di-tert-butyl-2-methoxyaniline
CID 45791470
2-Amino-4-tert.-amylanisole
CID 24209755
2-methoxy-5-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578535
N-(2-methoxy-5-methylphenyl)-2-methylpropane-1-sulfonamide
CID 897840
N-(2-methoxy-5-methylphenyl)methanesulfonamide
CID 830183
5-(Methanesulfonylmethyl)-2-methoxyaniline hydrochloride
CID 119031042
N-(5-tert-butyl-2-methoxyphenyl)ethanesulfonamide
CID 6470554
3-(2-Amino-4-methylphenoxy)propanesulphonic acid
CID 3018829
5-tert-Butyl-2-methoxy-3-trifluoromethyl-phenylamine
CID 57503080
5-(Methanesulfonylmethyl)-2-methoxyaniline
CID 59441749
N-(3-Amino-5-(tert-butyl)-2-methoxyphenyl)-1,1,1-trifluoromethanesulfonamide
CID 117598716

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).