2-Bromo-5-ethylsulfonyl-1-methoxypentane

C8H17BrO3S — CID 62320385

IUPAC2-bromo-5-ethylsulfonyl-1-methoxypentane
SMILESCCS(=O)(=O)CCCC(COC)Br
InChIInChI=1S/C8H17BrO3S/c1-3-13(10,11)6-4-5-8(9)7-12-2/h8H,3-7H2,1-2H3
InChIKeyNGZXJNHEILBJPE-UHFFFAOYSA-N
MW273.19 g/mol
LogP1.40
Rot. Bonds7

About 2-Bromo-5-ethylsulfonyl-1-methoxypentane

2-Bromo-5-ethylsulfonyl-1-methoxypentane (PubChem CID 62320385) has the molecular formula C8H17BrO3S and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-bromo-5-ethylsulfonyl-1-methoxypentane.

Molecular Properties

Compound Name2-Bromo-5-ethylsulfonyl-1-methoxypentane
PubChem CID62320385
Molecular FormulaC8H17BrO3S
Molecular Weight273.19 g/mol
Exact Mass272.01
IUPAC Name2-bromo-5-ethylsulfonyl-1-methoxypentane
SMILESCCS(=O)(=O)CCCC(COC)Br
InChIInChI=1S/C8H17BrO3S/c1-3-13(10,11)6-4-5-8(9)7-12-2/h8H,3-7H2,1-2H3
InChIKeyNGZXJNHEILBJPE-UHFFFAOYSA-N
XLogP1.40
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity208

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.40
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

1-Bromo-4-((2-methoxyethyl)sulfonyl)butane
CID 43445961
1-(3-Bromopropanesulfonyl)-2-methoxyethane
CID 43445962
2-Bromo-1-methoxy-5-methylsulfonylpentane
CID 62319662
4-(3-Bromopropylsulfonyl)oxane
CID 62995869
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-(2-methoxyethylsulfonyl)pentane
CID 64208948
4-(5-Bromopentylsulfonyl)oxane
CID 64209768
1-Bromo-5-(3-methoxypropylsulfonyl)pentane
CID 64209972
4-(3-Bromo-2-methylpropyl)sulfonyloxane
CID 64996116

Frequently Asked Questions

What is the IUPAC name of 2-Bromo-5-ethylsulfonyl-1-methoxypentane?
The IUPAC name of 2-Bromo-5-ethylsulfonyl-1-methoxypentane (CID 62320385) is 2-bromo-5-ethylsulfonyl-1-methoxypentane.
What is the SMILES notation for 2-Bromo-5-ethylsulfonyl-1-methoxypentane?
The canonical SMILES for 2-Bromo-5-ethylsulfonyl-1-methoxypentane is CCS(=O)(=O)CCCC(COC)Br.
What is the InChIKey of 2-Bromo-5-ethylsulfonyl-1-methoxypentane?
The InChIKey is NGZXJNHEILBJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO3S/c1-3-13(10,11)6-4-5-8(9)7-12-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-Bromo-5-ethylsulfonyl-1-methoxypentane?
2-Bromo-5-ethylsulfonyl-1-methoxypentane has a molecular weight of 273.19 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Bromo-5-ethylsulfonyl-1-methoxypentane is sourced from PubChem (CID 62320385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).