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

C11H13BrCl2O3S — CID 64999201

IUPAC2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCC(COc1ccc(Cl)cc1Br)CS(=O)(=O)Cl
InChIInChI=1S/C11H13BrCl2O3S/c1-2-8(7-18(14,15)16)6-17-11-4-3-9(13)5-10(11)12/h3-5,8H,2,6-7H2,1H3
InChIKeyQIRYKMNEABLZQI-UHFFFAOYSA-N
MW376.10 g/mol
LogP4.08
Rot. Bonds6

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

2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 64999201) has the molecular formula C11H13BrCl2O3S and a molecular weight of 376.10 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID64999201
Molecular FormulaC11H13BrCl2O3S
Molecular Weight376.10 g/mol
Exact Mass373.91
IUPAC Name2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCC(COc1ccc(Cl)cc1Br)CS(=O)(=O)Cl
InChIInChI=1S/C11H13BrCl2O3S/c1-2-8(7-18(14,15)16)6-17-11-4-3-9(13)5-10(11)12/h3-5,8H,2,6-7H2,1H3
InChIKeyQIRYKMNEABLZQI-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
CID 65441782
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride (CID 64999201) is 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride is CCC(COc1ccc(Cl)cc1Br)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is QIRYKMNEABLZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2O3S/c1-2-8(7-18(14,15)16)6-17-11-4-3-9(13)5-10(11)12/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride?
2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 376.10 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 64999201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).