4-bromo-1-ethylsulfonyl-3-methylhexane

C9H19BrO2S — CID 63560704

IUPAC4-bromo-1-ethylsulfonyl-3-methylhexane
SMILESCCC(Br)C(C)CCS(=O)(=O)CC
InChIInChI=1S/C9H19BrO2S/c1-4-9(10)8(3)6-7-13(11,12)5-2/h8-9H,4-7H2,1-3H3
InChIKeyBQXPKQFKOVKYCU-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.62
Rot. Bonds6

About 4-bromo-1-ethylsulfonyl-3-methylhexane

4-bromo-1-ethylsulfonyl-3-methylhexane (PubChem CID 63560704) has the molecular formula C9H19BrO2S and a molecular weight of 271.22 g/mol. Its IUPAC name is 4-bromo-1-ethylsulfonyl-3-methylhexane.

Molecular Properties

Compound Name4-bromo-1-ethylsulfonyl-3-methylhexane
PubChem CID63560704
Molecular FormulaC9H19BrO2S
Molecular Weight271.22 g/mol
Exact Mass270.03
IUPAC Name4-bromo-1-ethylsulfonyl-3-methylhexane
SMILESCCC(Br)C(C)CCS(=O)(=O)CC
InChIInChI=1S/C9H19BrO2S/c1-4-9(10)8(3)6-7-13(11,12)5-2/h8-9H,4-7H2,1-3H3
InChIKeyBQXPKQFKOVKYCU-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethylsulfonyl-3-methylhexane?
The IUPAC name of 4-bromo-1-ethylsulfonyl-3-methylhexane (CID 63560704) is 4-bromo-1-ethylsulfonyl-3-methylhexane.
What is the SMILES notation for 4-bromo-1-ethylsulfonyl-3-methylhexane?
The canonical SMILES for 4-bromo-1-ethylsulfonyl-3-methylhexane is CCC(Br)C(C)CCS(=O)(=O)CC.
What is the InChIKey of 4-bromo-1-ethylsulfonyl-3-methylhexane?
The InChIKey is BQXPKQFKOVKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO2S/c1-4-9(10)8(3)6-7-13(11,12)5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-bromo-1-ethylsulfonyl-3-methylhexane?
4-bromo-1-ethylsulfonyl-3-methylhexane has a molecular weight of 271.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethylsulfonyl-3-methylhexane is sourced from PubChem (CID 63560704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).