6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide

C14H7ClF2O3S — CID 162410471

IUPAC6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccccc2)Oc2cc(F)c(Cl)cc21
InChIInChI=1S/C14H7ClF2O3S/c15-9-6-12-11(7-10(9)16)20-13(14(17)21(12,18)19)8-4-2-1-3-5-8/h1-7H
InChIKeyJGWMXLVCAAJQGS-UHFFFAOYSA-N
MW328.72 g/mol
LogP3.94
Rot. Bonds1

About 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide

6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 162410471) has the molecular formula C14H7ClF2O3S and a molecular weight of 328.72 g/mol. Its IUPAC name is 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID162410471
Molecular FormulaC14H7ClF2O3S
Molecular Weight328.72 g/mol
Exact Mass327.98
IUPAC Name6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccccc2)Oc2cc(F)c(Cl)cc21
InChIInChI=1S/C14H7ClF2O3S/c15-9-6-12-11(7-10(9)16)20-13(14(17)21(12,18)19)8-4-2-1-3-5-8/h1-7H
InChIKeyJGWMXLVCAAJQGS-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
CID 122506359
1-(3-Chloro-5-fluorophenoxy)-4-(trifluoromethyl)-2-(trifluoromethylsulfonyl)benzene
CID 117942899
2-Chloro-8-fluorophenoxathiine
CID 85865693
8-Chloro-3-fluoro-2-phenyl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410470
3-Fluoro-2-phenyl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162412570
4-Chloro-2-(4-fluorophenyl)sulfonyl-1-methoxybenzene
CID 11449455
4-Chloro-2-(4-methylphenyl)sulfonyl-1-(trifluoromethoxy)benzene
CID 20259966
3-((3-chloro-4-fluorophenyl)sulfonyl)-2H-chromen-2-one
CID 20864486
6-Chloro-3-(3,5-difluorobenzenesulfonyl)-2H-chromen-2-one
CID 22425082
4-(4-chlorophenyl)sulfonyl-5,7-difluoro-3,4-dihydro-2H-chromene
CID 24875706
4-((4-Chlorophenyl)sulfonyl)-5,8-difluoro-2H-chromene
CID 58252242
4-(3-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 58950558

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide (CID 162410471) is 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)C(F)=C(c2ccccc2)Oc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is JGWMXLVCAAJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2O3S/c15-9-6-12-11(7-10(9)16)20-13(14(17)21(12,18)19)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 328.72 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,7-difluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 162410471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).