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65194-68-5 molecular structure
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2-(morpholin-4-yl)-5-sulfamoylbenzoic acid

ChemBase ID: 248546
Molecular Formular: C11H14N2O5S
Molecular Mass: 286.30426
Monoisotopic Mass: 286.06234256
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N
Canonical SMILES:
OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N
InChI:
InChI=1S/C11H14N2O5S/c12-19(16,17)8-1-2-10(9(7-8)11(14)15)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)(H2,12,16,17)
InChIKey:
DMFZVEPUUJLDTA-UHFFFAOYSA-N

Cite this record

CBID:248546 http://www.chembase.cn/molecule-248546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-yl)-5-sulfamoylbenzoic acid
IUPAC Traditional name
2-(morpholin-4-yl)-5-sulfamoylbenzoic acid
Synonyms
5-(aminosulfonyl)-2-morpholin-4-ylbenzoic acid
CAS Number
65194-68-5
MDL Number
MFCD06655551
PubChem SID
164304456
PubChem CID
4962116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12879 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1387043  H Acceptors
H Donor LogD (pH = 5.5) -1.2504572 
LogD (pH = 7.4) -2.9479082  Log P 0.1264029 
Molar Refractivity 68.9752 cm3 Polarizability 26.560215 Å3
Polar Surface Area 109.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
277 - 279°C expand Show data source
Hydrophobicity(logP)
0.42 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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