4-bromo-1-tert-butylsulfonylhexane

C10H21BrO2S — CID 106729129

IUPAC4-bromo-1-tert-butylsulfonylhexane
SMILESCCC(Br)CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21BrO2S/c1-5-9(11)7-6-8-14(12,13)10(2,3)4/h9H,5-8H2,1-4H3
InChIKeyWWTPGZHRNFFTRI-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.15
Rot. Bonds5

About 4-bromo-1-tert-butylsulfonylhexane

4-bromo-1-tert-butylsulfonylhexane (PubChem CID 106729129) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-bromo-1-tert-butylsulfonylhexane.

Molecular Properties

Compound Name4-bromo-1-tert-butylsulfonylhexane
PubChem CID106729129
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name4-bromo-1-tert-butylsulfonylhexane
SMILESCCC(Br)CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21BrO2S/c1-5-9(11)7-6-8-14(12,13)10(2,3)4/h9H,5-8H2,1-4H3
InChIKeyWWTPGZHRNFFTRI-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.15
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

(1-bromo-4-tert-butylsulfonylbutyl)benzene
CID 106729114
5-bromo-1-propylsulfonylheptane
CID 106732536
5-bromo-1-propan-2-ylsulfonylheptane
CID 106732537
5-tert-butylsulfonyl-1-chloro-2-methylpentane
CID 106732552
(1-bromo-5-tert-butylsulfonylpentyl)cyclopropane
CID 106732544
1-tert-butylsulfonyl-N-propylheptan-4-amine
CID 106727136
4-tert-butylsulfonyl-1-cyclopropyl-N-methylbutan-1-amine
CID 106727298
4-tert-butylsulfonyl-2-ethylbutan-1-amine
CID 106729540
3-tert-butylsulfonyl-N-ethylpropan-1-amine
CID 64645773
5-tert-butylsulfonylpentan-1-ol
CID 14965524
5-tert-butylsulfonyl-3-ethyl-N-methylpentan-2-amine
CID 106727174
3-bromohexane
CID 18806

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butylsulfonylhexane?
The IUPAC name of 4-bromo-1-tert-butylsulfonylhexane (CID 106729129) is 4-bromo-1-tert-butylsulfonylhexane.
What is the SMILES notation for 4-bromo-1-tert-butylsulfonylhexane?
The canonical SMILES for 4-bromo-1-tert-butylsulfonylhexane is CCC(Br)CCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-bromo-1-tert-butylsulfonylhexane?
The InChIKey is WWTPGZHRNFFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-5-9(11)7-6-8-14(12,13)10(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 4-bromo-1-tert-butylsulfonylhexane?
4-bromo-1-tert-butylsulfonylhexane has a molecular weight of 285.25 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butylsulfonylhexane is sourced from PubChem (CID 106729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).