1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile

C12H12BrNO2S — CID 43519349

IUPAC1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccccc2Br)CCCC1
InChIInChI=1S/C12H12BrNO2S/c13-10-5-1-2-6-11(10)17(15,16)12(9-14)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKeyKXQHBMYZUMWPLQ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.06
Rot. Bonds2

About 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile

1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile (PubChem CID 43519349) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile
PubChem CID43519349
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccccc2Br)CCCC1
InChIInChI=1S/C12H12BrNO2S/c13-10-5-1-2-6-11(10)17(15,16)12(9-14)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKeyKXQHBMYZUMWPLQ-UHFFFAOYSA-N
XLogP3.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile (CID 43519349) is 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile is N#CC1(S(=O)(=O)c2ccccc2Br)CCCC1.
What is the InChIKey of 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile?
The InChIKey is KXQHBMYZUMWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-10-5-1-2-6-11(10)17(15,16)12(9-14)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile?
1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile has a molecular weight of 314.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 43519349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).