2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane

C12H23BrF2O2S — CID 86233120

IUPAC2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane
SMILESCC(C)CCCC(C)CC(Br)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C12H23BrF2O2S/c1-9(2)6-5-7-10(3)8-11(13)12(14,15)18(4,16)17/h9-11H,5-8H2,1-4H3
InChIKeyMYVUHBMDFPOHBG-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.24
Rot. Bonds8

About 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane

2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane (PubChem CID 86233120) has the molecular formula C12H23BrF2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane.

Molecular Properties

Compound Name2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane
PubChem CID86233120
Molecular FormulaC12H23BrF2O2S
Molecular Weight349.28 g/mol
Exact Mass348.06
IUPAC Name2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane
SMILESCC(C)CCCC(C)CC(Br)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C12H23BrF2O2S/c1-9(2)6-5-7-10(3)8-11(13)12(14,15)18(4,16)17/h9-11H,5-8H2,1-4H3
InChIKeyMYVUHBMDFPOHBG-UHFFFAOYSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.24
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 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane?
The IUPAC name of 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane (CID 86233120) is 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane.
What is the SMILES notation for 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane?
The canonical SMILES for 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane is CC(C)CCCC(C)CC(Br)C(F)(F)S(C)(=O)=O.
What is the InChIKey of 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane?
The InChIKey is MYVUHBMDFPOHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF2O2S/c1-9(2)6-5-7-10(3)8-11(13)12(14,15)18(4,16)17/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane?
2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane has a molecular weight of 349.28 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-difluoro-4,8-dimethyl-1-methylsulfonylnonane is sourced from PubChem (CID 86233120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).