1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile

C16H11BrF2N2O2S — CID 135226908

IUPAC1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2ccc(F)cc2F)c(Br)c1)C1(C#N)CC1
InChIInChI=1S/C16H11BrF2N2O2S/c17-12-8-11(24(21,22)16(9-20)5-6-16)2-4-14(12)23-15-3-1-10(18)7-13(15)19/h1-4,7-8,21H,5-6H2
InChIKeyGXFWQQIIYMBBMU-UHFFFAOYSA-N
MW413.24 g/mol
LogP4.98
Rot. Bonds4

About 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile

1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile (PubChem CID 135226908) has the molecular formula C16H11BrF2N2O2S and a molecular weight of 413.24 g/mol. Its IUPAC name is 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile
PubChem CID135226908
Molecular FormulaC16H11BrF2N2O2S
Molecular Weight413.24 g/mol
Exact Mass411.97
IUPAC Name1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2ccc(F)cc2F)c(Br)c1)C1(C#N)CC1
InChIInChI=1S/C16H11BrF2N2O2S/c17-12-8-11(24(21,22)16(9-20)5-6-16)2-4-14(12)23-15-3-1-10(18)7-13(15)19/h1-4,7-8,21H,5-6H2
InChIKeyGXFWQQIIYMBBMU-UHFFFAOYSA-N
XLogP4.98
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile (CID 135226908) is 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile is [H]N=S(=O)(c1ccc(Oc2ccc(F)cc2F)c(Br)c1)C1(C#N)CC1.
What is the InChIKey of 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile?
The InChIKey is GXFWQQIIYMBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O2S/c17-12-8-11(24(21,22)16(9-20)5-6-16)2-4-14(12)23-15-3-1-10(18)7-13(15)19/h1-4,7-8,21H,5-6H2.
What are the key properties of 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile?
1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile has a molecular weight of 413.24 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(2,4-difluorophenoxy)phenyl]sulfonimidoyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 135226908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).