4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane

C13H27BrO2S — CID 66048272

IUPAC4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
SMILESCCCCC(CC)(CBr)CCCS(=O)(=O)CC
InChIInChI=1S/C13H27BrO2S/c1-4-7-9-13(5-2,12-14)10-8-11-17(15,16)6-3/h4-12H2,1-3H3
InChIKeyVKFBXPFSCSMYSL-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.18
Rot. Bonds10

About 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane

4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane (PubChem CID 66048272) has the molecular formula C13H27BrO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane.

Molecular Properties

Compound Name4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
PubChem CID66048272
Molecular FormulaC13H27BrO2S
Molecular Weight327.33 g/mol
Exact Mass326.09
IUPAC Name4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
SMILESCCCCC(CC)(CBr)CCCS(=O)(=O)CC
InChIInChI=1S/C13H27BrO2S/c1-4-7-9-13(5-2,12-14)10-8-11-17(15,16)6-3/h4-12H2,1-3H3
InChIKeyVKFBXPFSCSMYSL-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-5-ethyldecane
CID 66050234
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
5-(bromomethyl)-5-ethyl-2-methylnonane
CID 66050233
3,3-bis(bromomethyl)pentadecane
CID 79455553
2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
CID 79450281
4,4-bis(chloromethyl)-1-ethylsulfonylheptane
CID 79447311
5,5-diethylnonane-1-sulfonamide
CID 57243895
4,4-diethyloctane;ethane
CID 177031380
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
CID 106459603
2-ethyl-N-methyl-2-(2-methylsulfonylethyl)hexan-1-amine
CID 62723627
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane?
The IUPAC name of 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane (CID 66048272) is 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane.
What is the SMILES notation for 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane?
The canonical SMILES for 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane is CCCCC(CC)(CBr)CCCS(=O)(=O)CC.
What is the InChIKey of 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane?
The InChIKey is VKFBXPFSCSMYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO2S/c1-4-7-9-13(5-2,12-14)10-8-11-17(15,16)6-3/h4-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane?
4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane has a molecular weight of 327.33 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane is sourced from PubChem (CID 66048272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).