5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride

C13H18BrClO3S — CID 107286842

IUPAC5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride
SMILESCc1ccc(Br)cc1OCCC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C13H18BrClO3S/c1-10(6-8-19(15,16)17)5-7-18-13-9-12(14)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRYXBLHATSHCDDC-UHFFFAOYSA-N
MW369.71 g/mol
LogP4.12
Rot. Bonds7

About 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride

5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride (PubChem CID 107286842) has the molecular formula C13H18BrClO3S and a molecular weight of 369.71 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride
PubChem CID107286842
Molecular FormulaC13H18BrClO3S
Molecular Weight369.71 g/mol
Exact Mass367.98
IUPAC Name5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride
SMILESCc1ccc(Br)cc1OCCC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C13H18BrClO3S/c1-10(6-8-19(15,16)17)5-7-18-13-9-12(14)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRYXBLHATSHCDDC-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride
CID 107668944
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
[1-[(5-bromo-2-methylphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 107286836
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 107285213

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride?
The IUPAC name of 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride (CID 107286842) is 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride?
The canonical SMILES for 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride is Cc1ccc(Br)cc1OCCC(C)CCS(=O)(=O)Cl.
What is the InChIKey of 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride?
The InChIKey is RYXBLHATSHCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO3S/c1-10(6-8-19(15,16)17)5-7-18-13-9-12(14)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride?
5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride has a molecular weight of 369.71 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride is sourced from PubChem (CID 107286842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).