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871269-15-7 molecular structure
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5-bromo-N-tert-butyl-2-methoxybenzene-1-sulfonamide

ChemBase ID: 92688
Molecular Formular: C11H16BrNO3S
Molecular Mass: 322.21864
Monoisotopic Mass: 321.00342638
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(ccc(c1)Br)OC)NC(C)(C)C
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)NC(C)(C)C)Br
InChI:
InChI=1S/C11H16BrNO3S/c1-11(2,3)13-17(14,15)10-7-8(12)5-6-9(10)16-4/h5-7,13H,1-4H3
InChIKey:
ZQWVDNYCPYPZEV-UHFFFAOYSA-N

Cite this record

CBID:92688 http://www.chembase.cn/molecule-92688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-tert-butyl-2-methoxybenzene-1-sulfonamide
IUPAC Traditional name
5-bromo-N-tert-butyl-2-methoxybenzenesulfonamide
Synonyms
5-Bromo-N-tert-butyl-2-methoxybenzenesulphonamide 98%
CAS Number
871269-15-7
MDL Number
MFCD08056376
PubChem SID
162079386
PubChem CID
8405645

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 8405645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.958913  H Acceptors
H Donor LogD (pH = 5.5) 2.46786 
LogD (pH = 7.4) 2.45753  Log P 2.4679937 
Molar Refractivity 71.0042 cm3 Polarizability 28.373034 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
208-212°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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