2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride

C12H15BrCl2O3S — CID 65013258

IUPAC2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccc(Br)cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C12H15BrCl2O3S/c1-2-3-9(8-19(15,16)17)7-18-12-5-4-10(13)6-11(12)14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyDAVHWSKXXIGXFR-UHFFFAOYSA-N
MW390.13 g/mol
LogP4.47
Rot. Bonds7

About 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride

2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride (PubChem CID 65013258) has the molecular formula C12H15BrCl2O3S and a molecular weight of 390.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
PubChem CID65013258
Molecular FormulaC12H15BrCl2O3S
Molecular Weight390.13 g/mol
Exact Mass387.93
IUPAC Name2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccc(Br)cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C12H15BrCl2O3S/c1-2-3-9(8-19(15,16)17)7-18-12-5-4-10(13)6-11(12)14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyDAVHWSKXXIGXFR-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.13
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
CID 64999201
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808
2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
1-(4-bromo-2-chlorophenoxy)butan-2-ol
CID 60878201
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride (CID 65013258) is 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride is CCCC(COc1ccc(Br)cc1Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride?
The InChIKey is DAVHWSKXXIGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2O3S/c1-2-3-9(8-19(15,16)17)7-18-12-5-4-10(13)6-11(12)14/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride?
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride has a molecular weight of 390.13 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 65013258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).