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87223-34-5 molecular structure
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2-(morpholine-4-sulfonyl)benzoic acid

ChemBase ID: 101512
Molecular Formular: C11H13NO5S
Molecular Mass: 271.28962
Monoisotopic Mass: 271.05144352
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(C(=O)O)cccc1)N1CCOCC1
Canonical SMILES:
OC(=O)c1ccccc1S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C11H13NO5S/c13-11(14)9-3-1-2-4-10(9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKey:
YTQKWJNSSYODEV-UHFFFAOYSA-N

Cite this record

CBID:101512 http://www.chembase.cn/molecule-101512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholine-4-sulfonyl)benzoic acid
IUPAC Traditional name
2-(morpholine-4-sulfonyl)benzoic acid
Synonyms
2-(morpholinosulfonyl)benzoic acid
2-(morpholin-4-ylsulfonyl)benzoic acid
CAS Number
87223-34-5
MDL Number
MFCD09813541
PubChem SID
162088835
PubChem CID
13140207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13140207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1603665  H Acceptors
H Donor LogD (pH = 5.5) -2.6577172 
LogD (pH = 7.4) -3.0553756  Log P 0.46571118 
Molar Refractivity 64.34 cm3 Polarizability 25.395082 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.201 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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