8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine

C13H8ClFOS — CID 827163

IUPAC8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CO2
InChIInChI=1S/C13H8ClFOS/c14-9-1-4-12-8(5-9)7-16-11-3-2-10(15)6-13(11)17-12/h1-6H,7H2
InChIKeyJFKJTSRIXGWVSB-UHFFFAOYSA-N
MW266.72 g/mol
LogP4.52
Rot. Bonds

About 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine

8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine (PubChem CID 827163) has the molecular formula C13H8ClFOS and a molecular weight of 266.72 g/mol. Its IUPAC name is 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine.

Molecular Properties

Compound Name8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine
PubChem CID827163
Molecular FormulaC13H8ClFOS
Molecular Weight266.72 g/mol
Exact Mass266.00
IUPAC Name8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CO2
InChIInChI=1S/C13H8ClFOS/c14-9-1-4-12-8(5-9)7-16-11-3-2-10(15)6-13(11)17-12/h1-6H,7H2
InChIKeyJFKJTSRIXGWVSB-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-2-methoxy-1-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 178346443
1-(4-Chlorophenyl)sulfanyl-2-methoxy-3-(trifluoromethyl)benzene
CID 70431755
1-Chloro-4-[[3-(3-fluoro-2-methylbut-2-enoxy)phenyl]methylsulfanyl]benzene
CID 123631069
2-Chloro-1-(5-fluoro-2-methoxyphenyl)sulfanyl-4-methylbenzene
CID 123894520
2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
CID 141143065
2-chloro-8-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
CID 141143067
4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2H-chromene
CID 143513834
2-[(2-Chloro-4-fluorophenyl)methoxy]benzenethiol
CID 146171855
3-[(3-Chloro-4-fluorophenyl)methoxy]benzenethiol
CID 146183977
(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 147481387
4-(4-chlorophenyl)sulfanyl-8-ethenyl-5-fluoro-3-methyl-2H-chromene
CID 163938010
1-Chloro-3-(3-fluorophenoxy)-2-(2-methylphenyl)sulfanylbenzene
CID 175457842

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine?
The IUPAC name of 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine (CID 827163) is 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine.
What is the SMILES notation for 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine?
The canonical SMILES for 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine is Fc1ccc2c(c1)Sc1ccc(Cl)cc1CO2.
What is the InChIKey of 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine?
The InChIKey is JFKJTSRIXGWVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFOS/c14-9-1-4-12-8(5-9)7-16-11-3-2-10(15)6-13(11)17-12/h1-6H,7H2.
What are the key properties of 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine?
8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine has a molecular weight of 266.72 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine is sourced from PubChem (CID 827163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).