2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide

C13H8ClFO3S — CID 141143065

IUPAC2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
SMILESO=S1(=O)Cc2c(F)cccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C13H8ClFO3S/c14-8-4-5-13-12(6-8)18-11-3-1-2-10(15)9(11)7-19(13,16)17/h1-6H,7H2
InChIKeyJPIOJVWWJRWGEX-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.56
Rot. Bonds

About 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide

2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide (PubChem CID 141143065) has the molecular formula C13H8ClFO3S and a molecular weight of 298.72 g/mol. Its IUPAC name is 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide.

Molecular Properties

Compound Name2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
PubChem CID141143065
Molecular FormulaC13H8ClFO3S
Molecular Weight298.72 g/mol
Exact Mass297.99
IUPAC Name2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
SMILESO=S1(=O)Cc2c(F)cccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C13H8ClFO3S/c14-8-4-5-13-12(6-8)18-11-3-1-2-10(15)9(11)7-19(13,16)17/h1-6H,7H2
InChIKeyJPIOJVWWJRWGEX-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
1-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
CID 122506359
4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
1-(3-Chloro-5-fluorophenoxy)-4-(trifluoromethyl)-2-(trifluoromethylsulfonyl)benzene
CID 117942899
8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine
CID 827163
6-Chloro-3,7-difluoro-2-phenyl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410471
3-(4-chlorobenzenesulfonyl)-6-fluoro-2H-chromen-2-one
CID 20864503
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-prop-2-enyl-2,3-dihydrochromene
CID 24875620
4-(4-chlorophenyl)sulfonyl-5,7-difluoro-3,4-dihydro-2H-chromene
CID 24875706
4-(4-Chlorophenyl)sulfonyl-5,7-difluoro-4-methyl-2,3-dihydrochromene
CID 24875707
4-(4-Chloro-benzenesulfonyl)-5,8-difluoro-3-methyl-chroman
CID 24875800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide?
The IUPAC name of 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide (CID 141143065) is 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide.
What is the SMILES notation for 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide?
The canonical SMILES for 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide is O=S1(=O)Cc2c(F)cccc2Oc2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide?
The InChIKey is JPIOJVWWJRWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO3S/c14-8-4-5-13-12(6-8)18-11-3-1-2-10(15)9(11)7-19(13,16)17/h1-6H,7H2.
What are the key properties of 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide?
2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide has a molecular weight of 298.72 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide is sourced from PubChem (CID 141143065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).