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98-30-6 molecular structure
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2-amino-4-methanesulfonylphenol

ChemBase ID: 90579
Molecular Formular: C7H9NO3S
Molecular Mass: 187.21626
Monoisotopic Mass: 187.03031415
SMILES and InChIs

SMILES:
Oc1c(cc(cc1)S(=O)(=O)C)N
Canonical SMILES:
Oc1ccc(cc1N)S(=O)(=O)C
InChI:
InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
InChIKey:
SFLMBHYNCSYPOO-UHFFFAOYSA-N

Cite this record

CBID:90579 http://www.chembase.cn/molecule-90579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-methanesulfonylphenol
IUPAC Traditional name
2-amino-4-methanesulfonylphenol
Synonyms
2-Hydroxy-5-(methylsulphonyl)aniline
3-Amino-4-hydroxyphenyl methyl sulphone
2-Amino-4-(methylsulphonyl)phenol
2-amino-4-methanesulfonylphenol
CAS Number
98-30-6
MDL Number
MFCD00719450
PubChem SID
162077375
PubChem CID
7382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.375634  H Acceptors
H Donor LogD (pH = 5.5) -0.31997716 
LogD (pH = 7.4) -0.36234522  Log P -0.3189369 
Molar Refractivity 46.7429 cm3 Polarizability 18.107513 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Hydrophobicity(logP)
-0.071 expand Show data source
Storage Warning
Toxic expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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