2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

C12H16BrClO3S — CID 65013232

IUPAC2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1cccc(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C12H16BrClO3S/c1-9(2)10(8-18(14,15)16)7-17-12-5-3-4-11(13)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZZTZEMYNDRZDOU-UHFFFAOYSA-N
MW355.68 g/mol
LogP3.67
Rot. Bonds6

About 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65013232) has the molecular formula C12H16BrClO3S and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65013232
Molecular FormulaC12H16BrClO3S
Molecular Weight355.68 g/mol
Exact Mass353.97
IUPAC Name2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1cccc(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C12H16BrClO3S/c1-9(2)10(8-18(14,15)16)7-17-12-5-3-4-11(13)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZZTZEMYNDRZDOU-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013237
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
1-bromo-3-[(2R)-2-methoxypropoxy]benzene
CID 130454030
1-bromo-3-(2-propylpentoxy)benzene
CID 67316784
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012677
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 65013232) is 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is CC(C)C(COc1cccc(Br)c1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is ZZTZEMYNDRZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO3S/c1-9(2)10(8-18(14,15)16)7-17-12-5-3-4-11(13)6-12/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 355.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65013232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).