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132557-73-4 molecular structure
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2,3,3-trimethyl-3H-indole-5-sulfonic acid

ChemBase ID: 796387
Molecular Formular: C11H13NO3S
Molecular Mass: 239.29082
Monoisotopic Mass: 239.06161428
SMILES and InChIs

SMILES:
C1(=Nc2c(C1(C)C)cc(cc2)S(=O)(=O)O)C
Canonical SMILES:
CC1=Nc2c(C1(C)C)cc(cc2)S(=O)(=O)O
InChI:
InChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
InChIKey:
HUFDYAIAEFHOKI-UHFFFAOYSA-N

Cite this record

CBID:796387 http://www.chembase.cn/molecule-796387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,3-trimethyl-3H-indole-5-sulfonic acid
IUPAC Traditional name
2,3,3-trimethylindole-5-sulfonic acid
Synonyms
2,3,3-TriMethyl-3H-indole-5-sulfonic acid
CAS Number
132557-73-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2566 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2566 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.563202  H Acceptors
H Donor LogD (pH = 5.5) 1.857898 
LogD (pH = 7.4) 0.34110075  Log P 2.5495474 
Molar Refractivity 63.3023 cm3 Polarizability 24.110731 Å3
Polar Surface Area 66.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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