(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate

C13H16F2O4S — CID 158379615

IUPAC(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate
SMILESO=S(=O)(OCC(F)(F)COCc1ccccc1)C1CC1
InChIInChI=1S/C13H16F2O4S/c14-13(15,10-19-20(16,17)12-6-7-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyGVPXSAKAQVGCEF-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.35
Rot. Bonds8

About (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate

(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate (PubChem CID 158379615) has the molecular formula C13H16F2O4S and a molecular weight of 306.33 g/mol. Its IUPAC name is (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate.

Molecular Properties

Compound Name(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate
PubChem CID158379615
Molecular FormulaC13H16F2O4S
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate
SMILESO=S(=O)(OCC(F)(F)COCc1ccccc1)C1CC1
InChIInChI=1S/C13H16F2O4S/c14-13(15,10-19-20(16,17)12-6-7-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyGVPXSAKAQVGCEF-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate?
The IUPAC name of (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate (CID 158379615) is (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate.
What is the SMILES notation for (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate?
The canonical SMILES for (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate is O=S(=O)(OCC(F)(F)COCc1ccccc1)C1CC1.
What is the InChIKey of (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate?
The InChIKey is GVPXSAKAQVGCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4S/c14-13(15,10-19-20(16,17)12-6-7-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate?
(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate has a molecular weight of 306.33 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate is sourced from PubChem (CID 158379615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).