3,7-dichloro-2,8-difluorophenoxathiine

C12H4Cl2F2OS — CID 19906679

IUPAC3,7-dichloro-2,8-difluorophenoxathiine
SMILESFc1cc2c(cc1Cl)Oc1cc(Cl)c(F)cc1S2
InChIInChI=1S/C12H4Cl2F2OS/c13-5-1-9-11(3-7(5)15)18-12-4-8(16)6(14)2-10(12)17-9/h1-4H
InChIKeyLREFVCQNPROANQ-UHFFFAOYSA-N
MW305.13 g/mol
LogP5.53
Rot. Bonds

About 3,7-dichloro-2,8-difluorophenoxathiine

3,7-dichloro-2,8-difluorophenoxathiine (PubChem CID 19906679) has the molecular formula C12H4Cl2F2OS and a molecular weight of 305.13 g/mol. Its IUPAC name is 3,7-dichloro-2,8-difluorophenoxathiine.

Molecular Properties

Compound Name3,7-dichloro-2,8-difluorophenoxathiine
PubChem CID19906679
Molecular FormulaC12H4Cl2F2OS
Molecular Weight305.13 g/mol
Exact Mass303.93
IUPAC Name3,7-dichloro-2,8-difluorophenoxathiine
SMILESFc1cc2c(cc1Cl)Oc1cc(Cl)c(F)cc1S2
InChIInChI=1S/C12H4Cl2F2OS/c13-5-1-9-11(3-7(5)15)18-12-4-8(16)6(14)2-10(12)17-9/h1-4H
InChIKeyLREFVCQNPROANQ-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.13
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-2,8-difluorophenoxathiine?
The IUPAC name of 3,7-dichloro-2,8-difluorophenoxathiine (CID 19906679) is 3,7-dichloro-2,8-difluorophenoxathiine.
What is the SMILES notation for 3,7-dichloro-2,8-difluorophenoxathiine?
The canonical SMILES for 3,7-dichloro-2,8-difluorophenoxathiine is Fc1cc2c(cc1Cl)Oc1cc(Cl)c(F)cc1S2.
What is the InChIKey of 3,7-dichloro-2,8-difluorophenoxathiine?
The InChIKey is LREFVCQNPROANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F2OS/c13-5-1-9-11(3-7(5)15)18-12-4-8(16)6(14)2-10(12)17-9/h1-4H.
What are the key properties of 3,7-dichloro-2,8-difluorophenoxathiine?
3,7-dichloro-2,8-difluorophenoxathiine has a molecular weight of 305.13 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-2,8-difluorophenoxathiine is sourced from PubChem (CID 19906679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).