Home > Compound List > Compound details
138-41-0 molecular structure
click picture or here to close

4-sulfamoylbenzoic acid

ChemBase ID: 24693
Molecular Formular: C7H7NO4S
Molecular Mass: 201.19978
Monoisotopic Mass: 201.00957871
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)O)cc1)N
Canonical SMILES:
OC(=O)c1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKey:
UCAGLBKTLXCODC-UHFFFAOYSA-N

Cite this record

CBID:24693 http://www.chembase.cn/molecule-24693.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-sulfamoylbenzoic acid
IUPAC Traditional name
4-aminosulfonylbenzoic acid
Synonyms
4-(Aminosulfonyl)benzoic acid
4-Carboxybenzenesulfonamide
Benzoic acid 4-sulfamide
4-Sulfamoylbenzoic acid
4-sulfamoylbenzoic acid
4-Carboxybenzenesulfonamide
4-(Aminosulfonyl)benzoic acid
4-磺酰氨基苯甲酸
4-羧基苯磺酰胺
4-磺酰氨基苯甲酸
对磺酰胺苯甲酸
CAS Number
138-41-0
EC Number
205-327-4
MDL Number
MFCD00007938
Beilstein Number
1875393
Merck Index
141876
PubChem SID
24892374
160988000
PubChem CID
8739

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.543922  H Acceptors
H Donor LogD (pH = 5.5) -1.7125542 
LogD (pH = 7.4) -3.1252768  Log P 0.2368595 
Molar Refractivity 45.4721 cm3 Polarizability 18.067547 Å3
Polar Surface Area 97.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
285-295 °C(lit.) expand Show data source
290 - 292°C expand Show data source
ca 285°C dec. expand Show data source
Hydrophobicity(logP)
0.452 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DH6820000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768) expand Show data source
Purity
≥95% (T) expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Linear Formula
HO2CC6H4SO2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C11804 external link
Packaging
100 g in poly bottle
5 g in glass bottle

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