[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane

C14H22Br4F6O8S2 — CID 159644445

IUPAC[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane
SMILESCS(=O)(=O)OCC(CBr)(CBr)COS(C)(=O)=O.FC(F)(F)OCC(CBr)(CBr)COC(F)(F)F
InChIInChI=1S/C7H8Br2F6O2.C7H14Br2O6S2/c8-1-5(2-9,3-16-6(10,11)12)4-17-7(13,14)15;1-16(10,11)14-5-7(3-8,4-9)6-15-17(2,12)13/h1-4H2;3-6H2,1-2H3
InChIKeyMQTUTQNDYCMYTQ-UHFFFAOYSA-N
MW816.06 g/mol
LogP4.55
Rot. Bonds14

About [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane

[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane (PubChem CID 159644445) has the molecular formula C14H22Br4F6O8S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane
PubChem CID159644445
Molecular FormulaC14H22Br4F6O8S2
Molecular Weight816.06 g/mol
Exact Mass811.74
IUPAC Name[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane
SMILESCS(=O)(=O)OCC(CBr)(CBr)COS(C)(=O)=O.FC(F)(F)OCC(CBr)(CBr)COC(F)(F)F
InChIInChI=1S/C7H8Br2F6O2.C7H14Br2O6S2/c8-1-5(2-9,3-16-6(10,11)12)4-17-7(13,14)15;1-16(10,11)14-5-7(3-8,4-9)6-15-17(2,12)13/h1-4H2;3-6H2,1-2H3
InChIKeyMQTUTQNDYCMYTQ-UHFFFAOYSA-N
XLogP4.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.06
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane?
The IUPAC name of [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane (CID 159644445) is [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane.
What is the SMILES notation for [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane?
The canonical SMILES for [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane is CS(=O)(=O)OCC(CBr)(CBr)COS(C)(=O)=O.FC(F)(F)OCC(CBr)(CBr)COC(F)(F)F.
What is the InChIKey of [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane?
The InChIKey is MQTUTQNDYCMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2F6O2.C7H14Br2O6S2/c8-1-5(2-9,3-16-6(10,11)12)4-17-7(13,14)15;1-16(10,11)14-5-7(3-8,4-9)6-15-17(2,12)13/h1-4H2;3-6H2,1-2H3.
What are the key properties of [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane?
[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane has a molecular weight of 816.06 g/mol, XLogP of 4.55, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane is sourced from PubChem (CID 159644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).