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712319-44-3 molecular structure
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1-methanesulfonyl-2,3-dihydro-1H-indole-5-carboxylic acid

ChemBase ID: 17891
Molecular Formular: C10H11NO4S
Molecular Mass: 241.26364
Monoisotopic Mass: 241.04087884
SMILES and InChIs

SMILES:
c12c(cc(cc2)C(=O)O)CCN1S(=O)(=O)C
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
InChI:
InChI=1S/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey:
JNMXVSCEGKFVJR-UHFFFAOYSA-N

Cite this record

CBID:17891 http://www.chembase.cn/molecule-17891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonyl-2,3-dihydro-1H-indole-5-carboxylic acid
IUPAC Traditional name
1-methanesulfonyl-2,3-dihydroindole-5-carboxylic acid
Synonyms
1-Methanesulfonyl-2,3-dihydro-1H-indole-5-carboxylic acid
1-(methylsulfonyl)indoline-5-carboxylic acid
CAS Number
712319-44-3
MDL Number
MFCD05625163
PubChem SID
160981198
PubChem CID
974447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 974447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4516873  H Acceptors
H Donor LogD (pH = 5.5) -0.8165643 
LogD (pH = 7.4) -2.5800967  Log P 0.26753247 
Molar Refractivity 58.2037 cm3 Polarizability 22.847033 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
230 - 232°C expand Show data source
Hydrophobicity(logP)
1.21 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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