(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate

C5H7FO6 — CID 87246681

IUPAC(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CF)OC(=O)O
InChIInChI=1S/C5H7FO6/c6-1-3(12-5(9)10)2-11-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKeyBBGAXWYETSPJJC-UHFFFAOYSA-N
MW182.10 g/mol
LogP0.71
Rot. Bonds4

About (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate

(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate (PubChem CID 87246681) has the molecular formula C5H7FO6 and a molecular weight of 182.10 g/mol. Its IUPAC name is (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
PubChem CID87246681
Molecular FormulaC5H7FO6
Molecular Weight182.10 g/mol
Exact Mass182.02
IUPAC Name(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CF)OC(=O)O
InChIInChI=1S/C5H7FO6/c6-1-3(12-5(9)10)2-11-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKeyBBGAXWYETSPJJC-UHFFFAOYSA-N
XLogP0.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate (CID 87246681) is (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate is O=C(O)OCC(CF)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate?
The InChIKey is BBGAXWYETSPJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO6/c6-1-3(12-5(9)10)2-11-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate has a molecular weight of 182.10 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87246681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).