5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile

C13H12BrNO2S — CID 65008439

IUPAC5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccccc2Br)CC2(CC2)C1
InChIInChI=1S/C13H12BrNO2S/c14-10-3-1-2-4-11(10)18(16,17)13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2
InChIKeyNFTWARHQRQSFRO-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.06
Rot. Bonds2

About 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile

5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile (PubChem CID 65008439) has the molecular formula C13H12BrNO2S and a molecular weight of 326.21 g/mol. Its IUPAC name is 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile
PubChem CID65008439
Molecular FormulaC13H12BrNO2S
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccccc2Br)CC2(CC2)C1
InChIInChI=1S/C13H12BrNO2S/c14-10-3-1-2-4-11(10)18(16,17)13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2
InChIKeyNFTWARHQRQSFRO-UHFFFAOYSA-N
XLogP3.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile (CID 65008439) is 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile is N#CC1(S(=O)(=O)c2ccccc2Br)CC2(CC2)C1.
What is the InChIKey of 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile?
The InChIKey is NFTWARHQRQSFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-10-3-1-2-4-11(10)18(16,17)13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2.
What are the key properties of 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile?
5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile has a molecular weight of 326.21 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 5-(2-bromophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 65008439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).