6-bromo-1-ethylsulfonyl-7-methyloctane

C11H23BrO2S — CID 65097259

IUPAC6-bromo-1-ethylsulfonyl-7-methyloctane
SMILESCCS(=O)(=O)CCCCCC(Br)C(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-15(13,14)9-7-5-6-8-11(12)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFRVROROGTWAUAI-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.40
Rot. Bonds8

About 6-bromo-1-ethylsulfonyl-7-methyloctane

6-bromo-1-ethylsulfonyl-7-methyloctane (PubChem CID 65097259) has the molecular formula C11H23BrO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 6-bromo-1-ethylsulfonyl-7-methyloctane.

Molecular Properties

Compound Name6-bromo-1-ethylsulfonyl-7-methyloctane
PubChem CID65097259
Molecular FormulaC11H23BrO2S
Molecular Weight299.27 g/mol
Exact Mass298.06
IUPAC Name6-bromo-1-ethylsulfonyl-7-methyloctane
SMILESCCS(=O)(=O)CCCCCC(Br)C(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-15(13,14)9-7-5-6-8-11(12)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFRVROROGTWAUAI-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-bromo-5-methyl-1-propylsulfonylhexane
CID 106729131
3-bromo-2-methyldodecane
CID 63470480
3-bromo-2-methyldecane
CID 63470479
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
7-ethylsulfonyl-N-propylheptan-2-amine
CID 65096990
1-ethylsulfonylheptane
CID 19089519
5-bromo-1-propylsulfonylheptane
CID 106732536
4-bromo-1-ethylsulfonyl-3-methylhexane
CID 63560704
8-ethylsulfonyl-2,2-dimethyl-N-propyloctan-3-amine
CID 65097308
5-ethylsulfonylpentan-1-ol
CID 62353355

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethylsulfonyl-7-methyloctane?
The IUPAC name of 6-bromo-1-ethylsulfonyl-7-methyloctane (CID 65097259) is 6-bromo-1-ethylsulfonyl-7-methyloctane.
What is the SMILES notation for 6-bromo-1-ethylsulfonyl-7-methyloctane?
The canonical SMILES for 6-bromo-1-ethylsulfonyl-7-methyloctane is CCS(=O)(=O)CCCCCC(Br)C(C)C.
What is the InChIKey of 6-bromo-1-ethylsulfonyl-7-methyloctane?
The InChIKey is FRVROROGTWAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO2S/c1-4-15(13,14)9-7-5-6-8-11(12)10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 6-bromo-1-ethylsulfonyl-7-methyloctane?
6-bromo-1-ethylsulfonyl-7-methyloctane has a molecular weight of 299.27 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethylsulfonyl-7-methyloctane is sourced from PubChem (CID 65097259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).