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258278-64-7 molecular structure
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methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate

ChemBase ID: 155741
Molecular Formular: C16H13NO6S
Molecular Mass: 347.34252
Monoisotopic Mass: 347.04635814
SMILES and InChIs

SMILES:
COC(=O)c1ccccc1SC(=O)c1ccc(cc1)CO[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1ccccc1SC(=O)c1ccc(cc1)CO[N+](=O)[O-]
InChI:
InChI=1S/C16H13NO6S/c1-22-15(18)13-4-2-3-5-14(13)24-16(19)12-8-6-11(7-9-12)10-23-17(20)21/h2-9H,10H2,1H3
InChIKey:
JDIVRBDMTYQVOK-UHFFFAOYSA-N

Cite this record

CBID:155741 http://www.chembase.cn/molecule-155741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate
IUPAC Traditional name
methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate
Synonyms
SE 175
CAS Number
258278-64-7
MDL Number
MFCD03412030
PubChem SID
24899514
162249879
PubChem CID
10521574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S2189 external link Add to cart Please log in.
Data Source Data ID
PubChem 10521574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2703147  LogD (pH = 7.4) 4.2703147 
Log P 4.2703147  Molar Refractivity 89.8394 cm3
Polarizability 33.808292 Å3 Polar Surface Area 98.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C16H13NO6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S2189 external link
Biochem/physiol Actions
An organic nitrate compound that acts as an NO donor in vivo following reductive transformation of the nitrate group to nitric oxide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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