Home > Compound List > Compound details
3746-67-6 molecular structure
click picture or here to close

3-acetamido-4-methoxybenzene-1-sulfonyl chloride

ChemBase ID: 19074
Molecular Formular: C9H10ClNO4S
Molecular Mass: 263.698
Monoisotopic Mass: 263.00190649
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(NC(=O)C)c(cc1)OC)Cl
Canonical SMILES:
COc1ccc(cc1NC(=O)C)S(=O)(=O)Cl
InChI:
InChI=1S/C9H10ClNO4S/c1-6(12)11-8-5-7(16(10,13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)
InChIKey:
KRKMAUKQDRAOFI-UHFFFAOYSA-N

Cite this record

CBID:19074 http://www.chembase.cn/molecule-19074.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetamido-4-methoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
3-acetamido-4-methoxybenzenesulfonyl chloride
Synonyms
3-(acetylamino)-4-methoxybenzenesulfonyl chloride
3-ACETAMIDO-4-METHOXY BENZENESULPHONYL CHLORIDE
3-Acetylamino-4-methoxy-benzenesulfonyl chloride
CAS Number
3746-67-6
MDL Number
MFCD00129812
PubChem SID
160982381
PubChem CID
77351

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.272274  H Acceptors
H Donor LogD (pH = 5.5) 0.9995879 
LogD (pH = 7.4) 0.9995824  Log P 0.99958795 
Molar Refractivity 61.5784 cm3 Polarizability 23.903418 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145 - 147°C expand Show data source
Hydrophobicity(logP)
-1.326 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle