[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate

C9H7BrCl2F2O4S — CID 154159327

IUPAC[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate
SMILESO=S(=O)(CBr)Oc1cccc(OC(F)(F)C(Cl)Cl)c1
InChIInChI=1S/C9H7BrCl2F2O4S/c10-5-19(15,16)18-7-3-1-2-6(4-7)17-9(13,14)8(11)12/h1-4,8H,5H2
InChIKeyROPOZSFKARIVMV-UHFFFAOYSA-N
MW400.02 g/mol
LogP3.52
Rot. Bonds6

About [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate

[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate (PubChem CID 154159327) has the molecular formula C9H7BrCl2F2O4S and a molecular weight of 400.02 g/mol. Its IUPAC name is [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate.

Molecular Properties

Compound Name[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate
PubChem CID154159327
Molecular FormulaC9H7BrCl2F2O4S
Molecular Weight400.02 g/mol
Exact Mass397.86
IUPAC Name[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate
SMILESO=S(=O)(CBr)Oc1cccc(OC(F)(F)C(Cl)Cl)c1
InChIInChI=1S/C9H7BrCl2F2O4S/c10-5-19(15,16)18-7-3-1-2-6(4-7)17-9(13,14)8(11)12/h1-4,8H,5H2
InChIKeyROPOZSFKARIVMV-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dichloro-1,1-difluoroethoxy)phenol
CID 154087912
chloro 2-[3-(2,2-dichloro-1,1-difluoroethoxy)phenoxy]acetate
CID 154287423
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
CID 154400652
[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
CID 20738786
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
potassium trifluoro-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]boranuide
CID 166000083
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate?
The IUPAC name of [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate (CID 154159327) is [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate.
What is the SMILES notation for [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate?
The canonical SMILES for [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate is O=S(=O)(CBr)Oc1cccc(OC(F)(F)C(Cl)Cl)c1.
What is the InChIKey of [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate?
The InChIKey is ROPOZSFKARIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2F2O4S/c10-5-19(15,16)18-7-3-1-2-6(4-7)17-9(13,14)8(11)12/h1-4,8H,5H2.
What are the key properties of [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate?
[3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate has a molecular weight of 400.02 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dichloro-1,1-difluoroethoxy)phenyl] bromomethanesulfonate is sourced from PubChem (CID 154159327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).