5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane

C11H21BrF2O2S — CID 86233112

IUPAC5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane
SMILESCCCCC(Br)(CCCC)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H21BrF2O2S/c1-4-6-8-10(12,9-7-5-2)11(13,14)17(3,15)16/h4-9H2,1-3H3
InChIKeySVRJFAKMVJPFMF-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.14
Rot. Bonds8

About 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane

5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane (PubChem CID 86233112) has the molecular formula C11H21BrF2O2S and a molecular weight of 335.25 g/mol. Its IUPAC name is 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane.

Molecular Properties

Compound Name5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane
PubChem CID86233112
Molecular FormulaC11H21BrF2O2S
Molecular Weight335.25 g/mol
Exact Mass334.04
IUPAC Name5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane
SMILESCCCCC(Br)(CCCC)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H21BrF2O2S/c1-4-6-8-10(12,9-7-5-2)11(13,14)17(3,15)16/h4-9H2,1-3H3
InChIKeySVRJFAKMVJPFMF-UHFFFAOYSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane?
The IUPAC name of 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane (CID 86233112) is 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane.
What is the SMILES notation for 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane?
The canonical SMILES for 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane is CCCCC(Br)(CCCC)C(F)(F)S(C)(=O)=O.
What is the InChIKey of 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane?
The InChIKey is SVRJFAKMVJPFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrF2O2S/c1-4-6-8-10(12,9-7-5-2)11(13,14)17(3,15)16/h4-9H2,1-3H3.
What are the key properties of 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane?
5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane has a molecular weight of 335.25 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-[difluoro(methylsulfonyl)methyl]nonane is sourced from PubChem (CID 86233112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).