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70399-01-8 molecular structure
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1-bromo-3-(propane-2-sulfonyl)benzene

ChemBase ID: 292151
Molecular Formular: C9H11BrO2S
Molecular Mass: 263.15144
Monoisotopic Mass: 261.96631259
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(Br)ccc1)C(C)C
Canonical SMILES:
Brc1cccc(c1)S(=O)(=O)C(C)C
InChI:
InChI=1S/C9H11BrO2S/c1-7(2)13(11,12)9-5-3-4-8(10)6-9/h3-7H,1-2H3
InChIKey:
XPYUPOJVBBWILU-UHFFFAOYSA-N

Cite this record

CBID:292151 http://www.chembase.cn/molecule-292151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(propane-2-sulfonyl)benzene
IUPAC Traditional name
1-bromo-3-(propane-2-sulfonyl)benzene
Synonyms
1-Bromo-3-(isopropylsulfonyl)benzene
CAS Number
70399-01-8
PubChem SID
180677682
PubChem CID
22953613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239814 Please log in.
Data Source Data ID
PubChem 22953613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6600685  LogD (pH = 7.4) 2.6600685 
Log P 2.6600685  Molar Refractivity 56.6858 cm3
Polarizability 22.82833 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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