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MFCD08444308 molecular structure
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3-[(cyanomethyl)sulfamoyl]benzoic acid

ChemBase ID: 252415
Molecular Formular: C9H8N2O4S
Molecular Mass: 240.23582
Monoisotopic Mass: 240.02047775
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC#N
Canonical SMILES:
N#CCNS(=O)(=O)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C9H8N2O4S/c10-4-5-11-16(14,15)8-3-1-2-7(6-8)9(12)13/h1-3,6,11H,5H2,(H,12,13)
InChIKey:
DTNHOUWOAGYIPU-UHFFFAOYSA-N

Cite this record

CBID:252415 http://www.chembase.cn/molecule-252415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(cyanomethyl)sulfamoyl]benzoic acid
IUPAC Traditional name
3-(cyanomethylsulfamoyl)benzoic acid
Synonyms
3-{[(cyanomethyl)amino]sulfonyl}benzoic acid
MDL Number
MFCD08444308
PubChem SID
164308325
PubChem CID
16227208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24690 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7449956  H Acceptors
H Donor LogD (pH = 5.5) -1.7588725 
LogD (pH = 7.4) -3.2909584  Log P -0.0035322658 
Molar Refractivity 55.4327 cm3 Polarizability 21.61455 Å3
Polar Surface Area 107.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.481 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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