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771573-22-9 molecular structure
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(3-methanesulfonylphenyl)methanamine

ChemBase ID: 811385
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
NCc1cc(ccc1)S(=O)(=O)C
Canonical SMILES:
NCc1cccc(c1)S(=O)(=O)C
InChI:
InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
InChIKey:
DQFOSYRXEOWKOY-UHFFFAOYSA-N

Cite this record

CBID:811385 http://www.chembase.cn/molecule-811385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methanesulfonylphenyl)methanamine
IUPAC Traditional name
(3-methanesulfonylphenyl)methanamine
Synonyms
3-(METHYLSULFONYL)BENZYLAMINE
CAS Number
771573-22-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30726 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30726 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.695007  H Acceptors
H Donor LogD (pH = 5.5) -2.8957012 
LogD (pH = 7.4) -1.4400415  Log P -0.060677204 
Molar Refractivity 48.535 cm3 Polarizability 19.66998 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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