(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate

C9H9FO4 — CID 87859284

IUPAC(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
SMILESCc1c(F)cc(OC(=O)O)c(O)c1C
InChIInChI=1S/C9H9FO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyYEJYAWQYBOJBOB-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.20
Rot. Bonds1

About (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate

(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate (PubChem CID 87859284) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
PubChem CID87859284
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
SMILESCc1c(F)cc(OC(=O)O)c(O)c1C
InChIInChI=1S/C9H9FO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyYEJYAWQYBOJBOB-UHFFFAOYSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate (CID 87859284) is (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate is Cc1c(F)cc(OC(=O)O)c(O)c1C.
What is the InChIKey of (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The InChIKey is YEJYAWQYBOJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
(5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate has a molecular weight of 200.16 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).