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299181-75-2 molecular structure
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3-(morpholine-4-sulfonyl)benzoic acid

ChemBase ID: 42498
Molecular Formular: C11H13NO5S
Molecular Mass: 271.28962
Monoisotopic Mass: 271.05144352
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCOCC1)c1cc(C(=O)O)ccc1
Canonical SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C11H13NO5S/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8H,4-7H2,(H,13,14)
InChIKey:
LYGWBPDKDLWHHB-UHFFFAOYSA-N

Cite this record

CBID:42498 http://www.chembase.cn/molecule-42498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholine-4-sulfonyl)benzoic acid
IUPAC Traditional name
3-(morpholine-4-sulfonyl)benzoic acid
Synonyms
3-(Morpholinosulfonyl)benzenecarboxylic acid
3-(Morpholine-4-sulfonyl)-benzoic acid
3-(morpholinosulfonyl)benzoic acid
CAS Number
299181-75-2
MDL Number
MFCD00622729
PubChem SID
162047261
PubChem CID
257476

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7443624  H Acceptors
H Donor LogD (pH = 5.5) -1.290234 
LogD (pH = 7.4) -2.8213415  Log P 0.46571118 
Molar Refractivity 64.34 cm3 Polarizability 25.391483 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195 °C expand Show data source
195°C expand Show data source
198 - 200°C expand Show data source
Hydrophobicity(logP)
1.201 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
>95% expand Show data source
95% expand Show data source
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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