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MFCD08165822 molecular structure
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2-(4-chlorobenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

ChemBase ID: 92924
Molecular Formular: C12H12ClNO2S2
Molecular Mass: 301.81218
Monoisotopic Mass: 300.99979831
SMILES and InChIs

SMILES:
s1c(ccc1)C(S(=O)(=O)c1ccc(cc1)Cl)CN
Canonical SMILES:
NCC(S(=O)(=O)c1ccc(cc1)Cl)c1cccs1
InChI:
InChI=1S/C12H12ClNO2S2/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11/h1-7,12H,8,14H2
InChIKey:
YPZDDWHUYSEXHQ-UHFFFAOYSA-N

Cite this record

CBID:92924 http://www.chembase.cn/molecule-92924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine
IUPAC Traditional name
2-(4-chlorobenzenesulfonyl)-2-(thiophen-2-yl)ethanamine
Synonyms
2-[(4-Chlorophenyl)sulphonyl]-2-(2-thienyl)ethylamine
MDL Number
MFCD08165822
PubChem SID
162079622
PubChem CID
16641339

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 16641339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.480676  H Acceptors
H Donor LogD (pH = 5.5) 0.44102505 
LogD (pH = 7.4) 2.1167533  Log P 2.6221151 
Molar Refractivity 73.6161 cm3 Polarizability 29.830019 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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