[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate

C9H13Cl2F3O3S — CID 23177061

IUPAC[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate
SMILESCC1(C)CC1C(OS(C)(=O)=O)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H13Cl2F3O3S/c1-7(2)4-5(7)6(17-18(3,15)16)8(10,11)9(12,13)14/h5-6H,4H2,1-3H3
InChIKeyQQJXOTISBFTACB-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.11
Rot. Bonds4

About [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate

[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate (PubChem CID 23177061) has the molecular formula C9H13Cl2F3O3S and a molecular weight of 329.17 g/mol. Its IUPAC name is [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate
PubChem CID23177061
Molecular FormulaC9H13Cl2F3O3S
Molecular Weight329.17 g/mol
Exact Mass327.99
IUPAC Name[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate
SMILESCC1(C)CC1C(OS(C)(=O)=O)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H13Cl2F3O3S/c1-7(2)4-5(7)6(17-18(3,15)16)8(10,11)9(12,13)14/h5-6H,4H2,1-3H3
InChIKeyQQJXOTISBFTACB-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate?
The IUPAC name of [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate (CID 23177061) is [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate.
What is the SMILES notation for [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate?
The canonical SMILES for [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate is CC1(C)CC1C(OS(C)(=O)=O)C(Cl)(Cl)C(F)(F)F.
What is the InChIKey of [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate?
The InChIKey is QQJXOTISBFTACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2F3O3S/c1-7(2)4-5(7)6(17-18(3,15)16)8(10,11)9(12,13)14/h5-6H,4H2,1-3H3.
What are the key properties of [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate?
[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate has a molecular weight of 329.17 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate is sourced from PubChem (CID 23177061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).