2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

C13H16BrClF2O3S — CID 107102074

IUPAC2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1cc(Br)cc(F)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C13H16BrClF2O3S/c1-13(2,3)8(7-21(15,18)19)6-20-11-5-9(14)4-10(16)12(11)17/h4-5,8H,6-7H2,1-3H3
InChIKeyJRHVMSPAUJBMIE-UHFFFAOYSA-N
MW405.69 g/mol
LogP4.34
Rot. Bonds5

About 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 107102074) has the molecular formula C13H16BrClF2O3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID107102074
Molecular FormulaC13H16BrClF2O3S
Molecular Weight405.69 g/mol
Exact Mass403.97
IUPAC Name2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1cc(Br)cc(F)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C13H16BrClF2O3S/c1-13(2,3)8(7-21(15,18)19)6-20-11-5-9(14)4-10(16)12(11)17/h4-5,8H,6-7H2,1-3H3
InChIKeyJRHVMSPAUJBMIE-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
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
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015059
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
1-(5-bromo-2,3-difluorophenoxy)-2-methylbutan-2-ol
CID 107100783
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (CID 107102074) is 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is CC(C)(C)C(COc1cc(Br)cc(F)c1F)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is JRHVMSPAUJBMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClF2O3S/c1-13(2,3)8(7-21(15,18)19)6-20-11-5-9(14)4-10(16)12(11)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 405.69 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 107102074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).