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MFCD08165820 molecular structure
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2-(benzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

ChemBase ID: 92922
Molecular Formular: C12H13NO2S2
Molecular Mass: 267.36712
Monoisotopic Mass: 267.03877066
SMILES and InChIs

SMILES:
s1cccc1C(S(=O)(=O)c1ccccc1)CN
Canonical SMILES:
NCC(S(=O)(=O)c1ccccc1)c1cccs1
InChI:
InChI=1S/C12H13NO2S2/c13-9-12(11-7-4-8-16-11)17(14,15)10-5-2-1-3-6-10/h1-8,12H,9,13H2
InChIKey:
WMHJBFDXPSMQBH-UHFFFAOYSA-N

Cite this record

CBID:92922 http://www.chembase.cn/molecule-92922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine
IUPAC Traditional name
2-(benzenesulfonyl)-2-(thiophen-2-yl)ethanamine
Synonyms
2-(Phenylsulphonyl)-2-(2-thienyl)ethylamine
MDL Number
MFCD08165820
PubChem SID
162079620
PubChem CID
16641349

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 16641349 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.590498  H Acceptors
H Donor LogD (pH = 5.5) -0.16301963 
LogD (pH = 7.4) 1.5127085  Log P 2.0180705 
Molar Refractivity 68.8113 cm3 Polarizability 27.922396 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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