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7326-79-6 molecular structure
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3-(pyrrolidine-1-sulfonyl)benzoic acid

ChemBase ID: 44310
Molecular Formular: C11H13NO4S
Molecular Mass: 255.29022
Monoisotopic Mass: 255.0565289
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCCC1)c1cc(C(=O)O)ccc1
Canonical SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
InChI:
InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey:
UZMCSTKSVWZMJA-UHFFFAOYSA-N

Cite this record

CBID:44310 http://www.chembase.cn/molecule-44310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyrrolidine-1-sulfonyl)benzoic acid
IUPAC Traditional name
3-(pyrrolidine-1-sulfonyl)benzoic acid
Synonyms
3-(1-Pyrrolidinylsulfonyl)benzenecarboxylic acid
3-(pyrrolidin-1-ylsulfonyl)benzoic acid
3-(Pyrrolidin-1-ylsulphonyl)benzoic acid
3-(Pyrrolidine-1-sulfonyl)-benzoic acid
CAS Number
7326-79-6
MDL Number
MFCD00814149
PubChem SID
162049073
PubChem CID
767690

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7444475  H Acceptors
H Donor LogD (pH = 5.5) -0.6658537 
LogD (pH = 7.4) -2.1970072  Log P 1.0900091 
Molar Refractivity 62.8065 cm3 Polarizability 24.644857 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151 °C expand Show data source
149-151°C expand Show data source
157 - 159°C expand Show data source
Hydrophobicity(logP)
1.889 expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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