(2-amino-4-methoxyphenyl)methanesulfonic acid

C8H11NO4S — CID 154180225

IUPAC(2-amino-4-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccc(CS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H11NO4S/c1-13-7-3-2-6(8(9)4-7)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyHUKGVLVNYWYIQI-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.67
Rot. Bonds3

About (2-amino-4-methoxyphenyl)methanesulfonic acid

(2-amino-4-methoxyphenyl)methanesulfonic acid (PubChem CID 154180225) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2-amino-4-methoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-amino-4-methoxyphenyl)methanesulfonic acid
PubChem CID154180225
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2-amino-4-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccc(CS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H11NO4S/c1-13-7-3-2-6(8(9)4-7)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyHUKGVLVNYWYIQI-UHFFFAOYSA-N
XLogP0.67
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.67
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-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-5-methoxyaniline
CID 54578767
(4-amino-2-methoxyphenyl)methanesulfonic acid
CID 139537446
1-(2-amino-4-methoxyphenyl)-3-bromopropan-2-one
CID 118826696
2-[(2-amino-4-methoxyphenyl)methylsulfamoyl]acetic acid
CID 71398855
2,4-dimethoxyaniline;sulfuric acid
CID 160678823
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
3-[(2-amino-4-methoxyphenyl)methyl]phenol
CID 105486633
(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
CID 150737660
2-[(cyclopropylmethylamino)methyl]-5-methoxyaniline
CID 115413842
2-benzyl-5-methoxyaniline;ethane
CID 142463807
1-amino-4-methoxy-2-sulfosulfanylbenzene
CID 130155226
2-(2-amino-4-methoxyphenyl)-1-phenylethanol
CID 15151157

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methoxyphenyl)methanesulfonic acid?
The IUPAC name of (2-amino-4-methoxyphenyl)methanesulfonic acid (CID 154180225) is (2-amino-4-methoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (2-amino-4-methoxyphenyl)methanesulfonic acid?
The canonical SMILES for (2-amino-4-methoxyphenyl)methanesulfonic acid is COc1ccc(CS(=O)(=O)O)c(N)c1.
What is the InChIKey of (2-amino-4-methoxyphenyl)methanesulfonic acid?
The InChIKey is HUKGVLVNYWYIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-13-7-3-2-6(8(9)4-7)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12).
What are the key properties of (2-amino-4-methoxyphenyl)methanesulfonic acid?
(2-amino-4-methoxyphenyl)methanesulfonic acid has a molecular weight of 217.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 154180225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).