1-Bromo-5-(2-methoxyethylsulfonyl)pentane

C8H17BrO3S — CID 64208948

IUPAC1-bromo-5-(2-methoxyethylsulfonyl)pentane
SMILESCOCCS(=O)(=O)CCCCCBr
InChIInChI=1S/C8H17BrO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3
InChIKeyWWVSFGAPECOXCR-UHFFFAOYSA-N
MW273.19 g/mol
LogP1.30
Rot. Bonds8

About 1-Bromo-5-(2-methoxyethylsulfonyl)pentane

1-Bromo-5-(2-methoxyethylsulfonyl)pentane (PubChem CID 64208948) has the molecular formula C8H17BrO3S and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-bromo-5-(2-methoxyethylsulfonyl)pentane.

Molecular Properties

Compound Name1-Bromo-5-(2-methoxyethylsulfonyl)pentane
PubChem CID64208948
Molecular FormulaC8H17BrO3S
Molecular Weight273.19 g/mol
Exact Mass272.01
IUPAC Name1-bromo-5-(2-methoxyethylsulfonyl)pentane
SMILESCOCCS(=O)(=O)CCCCCBr
InChIInChI=1S/C8H17BrO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3
InChIKeyWWVSFGAPECOXCR-UHFFFAOYSA-N
XLogP1.30
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity196

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Bromopropylsulfonyl)pentane
CID 12518302
1-(4-Bromobutylsulfonyl)pentane
CID 12518316
1-Bromo-4-((2-methoxyethyl)sulfonyl)butane
CID 43445961
1-(3-Bromopropanesulfonyl)-2-methoxyethane
CID 43445962
2-Bromo-1-methoxy-5-methylsulfonylpentane
CID 62319662
2-Bromo-5-ethylsulfonyl-1-methoxypentane
CID 62320385
4-(4-Bromobutylsulfonyl)oxane
CID 62996053
2-Bromo-1-methoxy-6-methylsulfonylhexane
CID 63195962
1-Bromo-4-(3-methoxypropylsulfonyl)butane
CID 63857363
1-(3-Bromopropylsulfonyl)-3-methoxypropane
CID 63857545
1-Bromo-5-butan-2-ylsulfonylpentane
CID 64208736
1-Bromo-5-propylsulfonylpentane
CID 64208947

Frequently Asked Questions

What is the IUPAC name of 1-Bromo-5-(2-methoxyethylsulfonyl)pentane?
The IUPAC name of 1-Bromo-5-(2-methoxyethylsulfonyl)pentane (CID 64208948) is 1-bromo-5-(2-methoxyethylsulfonyl)pentane.
What is the SMILES notation for 1-Bromo-5-(2-methoxyethylsulfonyl)pentane?
The canonical SMILES for 1-Bromo-5-(2-methoxyethylsulfonyl)pentane is COCCS(=O)(=O)CCCCCBr.
What is the InChIKey of 1-Bromo-5-(2-methoxyethylsulfonyl)pentane?
The InChIKey is WWVSFGAPECOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3.
What are the key properties of 1-Bromo-5-(2-methoxyethylsulfonyl)pentane?
1-Bromo-5-(2-methoxyethylsulfonyl)pentane has a molecular weight of 273.19 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-5-(2-methoxyethylsulfonyl)pentane is sourced from PubChem (CID 64208948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).