(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid

C8H8BFO7 — CID 150848396

IUPAC(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid
SMILESCOC(=O)c1ccc(F)c(OOB(O)OO)c1
InChIInChI=1S/C8H8BFO7/c1-14-8(11)5-2-3-6(10)7(4-5)15-17-9(12)16-13/h2-4,12-13H,1H3
InChIKeyKPMSIKQLDVVATD-UHFFFAOYSA-N
MW245.96 g/mol
LogP0.39
Rot. Bonds5

About (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid

(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid (PubChem CID 150848396) has the molecular formula C8H8BFO7 and a molecular weight of 245.96 g/mol. Its IUPAC name is (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid.

Molecular Properties

Compound Name(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid
PubChem CID150848396
Molecular FormulaC8H8BFO7
Molecular Weight245.96 g/mol
Exact Mass246.03
IUPAC Name(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid
SMILESCOC(=O)c1ccc(F)c(OOB(O)OO)c1
InChIInChI=1S/C8H8BFO7/c1-14-8(11)5-2-3-6(10)7(4-5)15-17-9(12)16-13/h2-4,12-13H,1H3
InChIKeyKPMSIKQLDVVATD-UHFFFAOYSA-N
XLogP0.39
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.96
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
CID 58566490
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
methyl 3,5-difluorobenzoate
CID 2775360

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid?
The IUPAC name of (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid (CID 150848396) is (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid.
What is the SMILES notation for (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid?
The canonical SMILES for (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid is COC(=O)c1ccc(F)c(OOB(O)OO)c1.
What is the InChIKey of (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid?
The InChIKey is KPMSIKQLDVVATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BFO7/c1-14-8(11)5-2-3-6(10)7(4-5)15-17-9(12)16-13/h2-4,12-13H,1H3.
What are the key properties of (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid?
(2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid has a molecular weight of 245.96 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methoxycarbonylphenyl)peroxy-hydroperoxyborinic acid is sourced from PubChem (CID 150848396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).