3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane

C16H21BrO3S — CID 66345783

IUPAC3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
SMILESCS(=O)(=O)c1ccc(OC2CC(Br)C23CCCCC3)cc1
InChIInChI=1S/C16H21BrO3S/c1-21(18,19)13-7-5-12(6-8-13)20-15-11-14(17)16(15)9-3-2-4-10-16/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyLGFJGDSBGYNUIT-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.96
Rot. Bonds3

About 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane

3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane (PubChem CID 66345783) has the molecular formula C16H21BrO3S and a molecular weight of 373.31 g/mol. Its IUPAC name is 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
PubChem CID66345783
Molecular FormulaC16H21BrO3S
Molecular Weight373.31 g/mol
Exact Mass372.04
IUPAC Name3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
SMILESCS(=O)(=O)c1ccc(OC2CC(Br)C23CCCCC3)cc1
InChIInChI=1S/C16H21BrO3S/c1-21(18,19)13-7-5-12(6-8-13)20-15-11-14(17)16(15)9-3-2-4-10-16/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyLGFJGDSBGYNUIT-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
CID 66345048
3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
CID 107669392
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
CID 66367458
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene
CID 66345158

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane (CID 66345783) is 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane is CS(=O)(=O)c1ccc(OC2CC(Br)C23CCCCC3)cc1.
What is the InChIKey of 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane?
The InChIKey is LGFJGDSBGYNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3S/c1-21(18,19)13-7-5-12(6-8-13)20-15-11-14(17)16(15)9-3-2-4-10-16/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane?
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane has a molecular weight of 373.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66345783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).