2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

C12H15BrClFO3S — CID 114677154

IUPAC2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1cc(Br)ccc1F)CS(=O)(=O)Cl
InChIInChI=1S/C12H15BrClFO3S/c1-8(2)9(7-19(14,16)17)6-18-12-5-10(13)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyOMHSWLJCJKAXRY-UHFFFAOYSA-N
MW373.67 g/mol
LogP3.81
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 114677154) has the molecular formula C12H15BrClFO3S and a molecular weight of 373.67 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID114677154
Molecular FormulaC12H15BrClFO3S
Molecular Weight373.67 g/mol
Exact Mass371.96
IUPAC Name2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1cc(Br)ccc1F)CS(=O)(=O)Cl
InChIInChI=1S/C12H15BrClFO3S/c1-8(2)9(7-19(14,16)17)6-18-12-5-10(13)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyOMHSWLJCJKAXRY-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.67
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
CID 114677242
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012677
3-(5-bromo-2-fluorophenoxy)-N,2-dimethylpropan-1-amine
CID 114674436
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 114677154) is 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is CC(C)C(COc1cc(Br)ccc1F)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is OMHSWLJCJKAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFO3S/c1-8(2)9(7-19(14,16)17)6-18-12-5-10(13)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 373.67 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 114677154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).