(4-amino-2-methoxyphenyl)methanesulfonic acid

C8H11NO4S — CID 139537446

IUPAC(4-amino-2-methoxyphenyl)methanesulfonic acid
SMILESCOc1cc(N)ccc1CS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-13-8-4-7(9)3-2-6(8)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyMTRSKBVFROXWEH-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.67
Rot. Bonds3

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

(4-amino-2-methoxyphenyl)methanesulfonic acid (PubChem CID 139537446) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (4-amino-2-methoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-amino-2-methoxyphenyl)methanesulfonic acid
PubChem CID139537446
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(4-amino-2-methoxyphenyl)methanesulfonic acid
SMILESCOc1cc(N)ccc1CS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-13-8-4-7(9)3-2-6(8)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyMTRSKBVFROXWEH-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

3-methoxy-4-(2-methoxyethylsulfonylmethyl)aniline
CID 114112344
(2-amino-4-methoxyphenyl)methanesulfonic acid
CID 154180225
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
N-[(4-amino-2-methoxyphenyl)methyl]-2-(4-aminophenyl)acetamide
CID 143586578
4-benzyl-3-methoxyaniline
CID 22599955
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
(4-hydroxy-2-methoxyphenyl)methanesulfonyl chloride
CID 117345788
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
4-amino-N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106840223
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methoxyphenyl)methanesulfonic acid?
The IUPAC name of (4-amino-2-methoxyphenyl)methanesulfonic acid (CID 139537446) is (4-amino-2-methoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (4-amino-2-methoxyphenyl)methanesulfonic acid?
The canonical SMILES for (4-amino-2-methoxyphenyl)methanesulfonic acid is COc1cc(N)ccc1CS(=O)(=O)O.
What is the InChIKey of (4-amino-2-methoxyphenyl)methanesulfonic acid?
The InChIKey is MTRSKBVFROXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-13-8-4-7(9)3-2-6(8)5-14(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12).
What are the key properties of (4-amino-2-methoxyphenyl)methanesulfonic acid?
(4-amino-2-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 (4-amino-2-methoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 139537446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).