1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile

C10H8BrFN2OS — CID 135226885

IUPAC1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile
SMILES[H]N=S(=O)(c1ccc(F)c(Br)c1)C1(C#N)CC1
InChIInChI=1S/C10H8BrFN2OS/c11-8-5-7(1-2-9(8)12)16(14,15)10(6-13)3-4-10/h1-2,5,14H,3-4H2
InChIKeyPATDDWJPDOWJBY-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.05
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile

1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile (PubChem CID 135226885) has the molecular formula C10H8BrFN2OS and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile
PubChem CID135226885
Molecular FormulaC10H8BrFN2OS
Molecular Weight303.16 g/mol
Exact Mass301.95
IUPAC Name1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile
SMILES[H]N=S(=O)(c1ccc(F)c(Br)c1)C1(C#N)CC1
InChIInChI=1S/C10H8BrFN2OS/c11-8-5-7(1-2-9(8)12)16(14,15)10(6-13)3-4-10/h1-2,5,14H,3-4H2
InChIKeyPATDDWJPDOWJBY-UHFFFAOYSA-N
XLogP3.05
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile (CID 135226885) is 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile is [H]N=S(=O)(c1ccc(F)c(Br)c1)C1(C#N)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile?
The InChIKey is PATDDWJPDOWJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2OS/c11-8-5-7(1-2-9(8)12)16(14,15)10(6-13)3-4-10/h1-2,5,14H,3-4H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile?
1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)sulfonimidoyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 135226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).