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26723-60-4 molecular structure
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6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

ChemBase ID: 67366
Molecular Formular: C14H12ClNO3S
Molecular Mass: 309.76798
Monoisotopic Mass: 309.02264193
SMILES and InChIs

SMILES:
S1(=O)(=O)N(c2c(C(c3c1cc(cc3)Cl)O)cccc2)C
Canonical SMILES:
Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2O)cccc1
InChI:
InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKey:
KBRSJPHSCOAFDR-UHFFFAOYSA-N

Cite this record

CBID:67366 http://www.chembase.cn/molecule-67366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
6-chloro-2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
6-chloro-2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione
IUPAC Traditional name
6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
6-chloro-2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
6-chloro-2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione
Synonyms
3-Chloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine
3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide
CAS Number
26723-60-4
MDL Number
MFCD07368144
PubChem SID
162033101
PubChem CID
14950939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14950939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.172855  H Acceptors
H Donor LogD (pH = 5.5) 2.3322763 
LogD (pH = 7.4) 2.3322756  Log P 2.3322763 
Molar Refractivity 77.6324 cm3 Polarizability 30.655132 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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