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2815-50-1 molecular structure
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2-methoxy-5-phenylmethanesulfonylaniline

ChemBase ID: 11120
Molecular Formular: C14H15NO3S
Molecular Mass: 277.3388
Monoisotopic Mass: 277.07726435
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)OC)N)Cc1ccccc1
Canonical SMILES:
COc1ccc(cc1N)S(=O)(=O)Cc1ccccc1
InChI:
InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3
InChIKey:
XTTHAADPPZNOBT-UHFFFAOYSA-N

Cite this record

CBID:11120 http://www.chembase.cn/molecule-11120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-phenylmethanesulfonylaniline
IUPAC Traditional name
2-methoxy-5-phenylmethanesulfonylaniline
Synonyms
2-Methoxy-5-phenylmethanesulfonyl-phenylamine
CAS Number
2815-50-1
MDL Number
MFCD00725362
PubChem SID
160974427
PubChem CID
76059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008058 external link Add to cart Please log in.
Data Source Data ID
PubChem 76059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.544172  H Acceptors
H Donor LogD (pH = 5.5) 1.703163 
LogD (pH = 7.4) 1.7036138  Log P 1.7036195 
Molar Refractivity 75.7548 cm3 Polarizability 29.55599 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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