6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one

C18H8Br2F6O4S2 — CID 163798540

IUPAC6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)c2c1ccc(Br)c2C(F)F.O=C1c2ccc(Br)c(C(F)F)c2S(=O)C1(F)F
InChIInChI=1S/C9H3BrF4O2S.C9H5BrF2O2S/c10-4-2-1-3-6(5(4)8(11)12)17(16)9(13,14)7(3)15;10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,8H;1-2,9H,3H2
InChIKeyNCYACCLYXATKBM-UHFFFAOYSA-N
MW626.19 g/mol
LogP5.97
Rot. Bonds2

About 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one

6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one (PubChem CID 163798540) has the molecular formula C18H8Br2F6O4S2 and a molecular weight of 626.19 g/mol. Its IUPAC name is 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
PubChem CID163798540
Molecular FormulaC18H8Br2F6O4S2
Molecular Weight626.19 g/mol
Exact Mass623.81
IUPAC Name6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)c2c1ccc(Br)c2C(F)F.O=C1c2ccc(Br)c(C(F)F)c2S(=O)C1(F)F
InChIInChI=1S/C9H3BrF4O2S.C9H5BrF2O2S/c10-4-2-1-3-6(5(4)8(11)12)17(16)9(13,14)7(3)15;10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,8H;1-2,9H,3H2
InChIKeyNCYACCLYXATKBM-UHFFFAOYSA-N
XLogP5.97
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.19
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one (CID 163798540) is 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one is O=C1CS(=O)c2c1ccc(Br)c2C(F)F.O=C1c2ccc(Br)c(C(F)F)c2S(=O)C1(F)F.
What is the InChIKey of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The InChIKey is NCYACCLYXATKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF4O2S.C9H5BrF2O2S/c10-4-2-1-3-6(5(4)8(11)12)17(16)9(13,14)7(3)15;10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,8H;1-2,9H,3H2.
What are the key properties of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one has a molecular weight of 626.19 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one is sourced from PubChem (CID 163798540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).