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883107-35-5 molecular structure
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N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide

ChemBase ID: 51820
Molecular Formular: C9H13NO3S
Molecular Mass: 215.26942
Monoisotopic Mass: 215.06161428
SMILES and InChIs

SMILES:
S(=O)(=O)(NCCc1ccc(cc1)O)C
Canonical SMILES:
Oc1ccc(cc1)CCNS(=O)(=O)C
InChI:
InChI=1S/C9H13NO3S/c1-14(12,13)10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
InChIKey:
ZTPAJHLDDRGNRA-UHFFFAOYSA-N

Cite this record

CBID:51820 http://www.chembase.cn/molecule-51820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide
IUPAC Traditional name
N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide
Synonyms
N-[2-(4-Hydroxyphenyl)ethyl]methanesulfonamide
CAS Number
883107-35-5
MDL Number
MFCD02682911
PubChem SID
162056583
PubChem CID
2762411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.501925  H Acceptors
H Donor LogD (pH = 5.5) 0.3979526 
LogD (pH = 7.4) 0.39459664  Log P 0.39799556 
Molar Refractivity 54.3121 cm3 Polarizability 21.795813 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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