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142867-52-5 molecular structure
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N-(4-chlorobenzenesulfonyl)acetamido acetate

ChemBase ID: 144609
Molecular Formular: C10H10ClNO5S
Molecular Mass: 291.7081
Monoisotopic Mass: 290.99682111
SMILES and InChIs

SMILES:
CC(=O)N(OC(=O)C)S(=O)(=O)c1ccc(cc1)Cl
Canonical SMILES:
CC(=O)N(S(=O)(=O)c1ccc(cc1)Cl)OC(=O)C
InChI:
InChI=1S/C10H10ClNO5S/c1-7(13)12(17-8(2)14)18(15,16)10-5-3-9(11)4-6-10/h3-6H,1-2H3
InChIKey:
GWYBSWWLKXEDLB-UHFFFAOYSA-N

Cite this record

CBID:144609 http://www.chembase.cn/molecule-144609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chlorobenzenesulfonyl)acetamido acetate
IUPAC Traditional name
N-(4-chlorobenzenesulfonyl)acetamido acetate
Synonyms
HOPO
O-Acetyl-N-(4-chlorophenylsulfonyl)acethydroxamic acid
N-Acetoxy-N-acetyl-4-chlorobenzenesulfonamide
O-乙酰基-N-(4-氯苯基磺酰)乙酰羟肟酸
N-乙酰氧基-N-乙酰基-4-氯苯磺酰胺
CAS Number
142867-52-5
MDL Number
MFCD00467860
Beilstein Number
5821854
PubChem SID
162238821
24891476
PubChem CID
688598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9584 external link Add to cart Please log in.
Data Source Data ID
PubChem 688598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.96718  H Acceptors
H Donor LogD (pH = 5.5) 1.3116409 
LogD (pH = 7.4) 1.3116409  Log P 1.3116409 
Molar Refractivity 63.5027 cm3 Polarizability 25.897236 Å3
Polar Surface Area 80.75 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
2-8°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C10H10ClNO5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9584 external link
Application
Nitroxyl (HNO) releasing compound in neutral solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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