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849035-86-5 molecular structure
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ethyl 5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylate

ChemBase ID: 12289
Molecular Formular: C12H12FNO4S
Molecular Mass: 285.2913832
Monoisotopic Mass: 285.04710709
SMILES and InChIs

SMILES:
[nH]1c(cc2cc(cc(c12)S(=O)(=O)C)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)c(cc(c2)F)S(=O)(=O)C
InChI:
InChI=1S/C12H12FNO4S/c1-3-18-12(15)9-5-7-4-8(13)6-10(11(7)14-9)19(2,16)17/h4-6,14H,3H2,1-2H3
InChIKey:
BPJOSZUWFHFTFE-UHFFFAOYSA-N

Cite this record

CBID:12289 http://www.chembase.cn/molecule-12289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylate
Synonyms
Ethyl 5-fluoro-7-(methylsulfonyl)-1H-indole-2-carboxylate
CAS Number
849035-86-5
MDL Number
MFCD04037957
PubChem SID
160975596
PubChem CID
2782727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
009356 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 68.0159 cm3 Polarizability 27.518648 Å3
Polar Surface Area 76.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.7224455 
H Acceptors H Donor
LogD (pH = 5.5) 1.3350761  LogD (pH = 7.4) 1.3176366 
Log P 1.3353044 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
64-66°C expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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