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871329-69-0 molecular structure
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[4-(thiomorpholine-4-sulfonyl)phenyl]boronic acid

ChemBase ID: 88659
Molecular Formular: C10H14BNO4S2
Molecular Mass: 287.16346
Monoisotopic Mass: 287.04573033
SMILES and InChIs

SMILES:
B(c1ccc(cc1)S(=O)(=O)N1CCSCC1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)S(=O)(=O)N1CCSCC1)O
InChI:
InChI=1S/C10H14BNO4S2/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4,13-14H,5-8H2
InChIKey:
ROGGFXZKSGGVQE-UHFFFAOYSA-N

Cite this record

CBID:88659 http://www.chembase.cn/molecule-88659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(thiomorpholine-4-sulfonyl)phenyl]boronic acid
IUPAC Traditional name
4-(thiomorpholine-4-sulfonyl)phenylboronic acid
Synonyms
N-Thiomorpholin-4-yl 4-boronobenzenesulphonamide
4-(Thiomorpholin-4-ylsulphonyl)benzeneboronic acid 98%
4-(THIOMORPHOLINYLSULFONYL)PHENYLBORONIC ACID
4-(4-Thiomorpholinylsulfonyl)benzeneboronic acid
(4-(Thiomorpholinosulfonyl)phenyl)boronic acid
4-(4-硫代吗啉基磺酰基)苯硼酸
CAS Number
871329-69-0
MDL Number
MFCD07363757
PubChem SID
162075580
PubChem CID
44119549

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.460789  H Acceptors
H Donor LogD (pH = 5.5) 1.0062275 
LogD (pH = 7.4) 0.9706818  Log P 1.0067 
Molar Refractivity 67.9149 cm3 Polarizability 28.552269 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276-280°C expand Show data source
276-280°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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