difluoromethyl 3-hydroxybenzenecarboperoxoate

C8H6F2O4 — CID 118471744

IUPACdifluoromethyl 3-hydroxybenzenecarboperoxoate
SMILESO=C(OOC(F)F)c1cccc(O)c1
InChIInChI=1S/C8H6F2O4/c9-8(10)14-13-7(12)5-2-1-3-6(11)4-5/h1-4,8,11H
InChIKeyIXGIHGBHUHPDDW-UHFFFAOYSA-N
MW204.13 g/mol
LogP1.70
Rot. Bonds3

About difluoromethyl 3-hydroxybenzenecarboperoxoate

difluoromethyl 3-hydroxybenzenecarboperoxoate (PubChem CID 118471744) has the molecular formula C8H6F2O4 and a molecular weight of 204.13 g/mol. Its IUPAC name is difluoromethyl 3-hydroxybenzenecarboperoxoate.

Molecular Properties

Compound Namedifluoromethyl 3-hydroxybenzenecarboperoxoate
PubChem CID118471744
Molecular FormulaC8H6F2O4
Molecular Weight204.13 g/mol
Exact Mass204.02
IUPAC Namedifluoromethyl 3-hydroxybenzenecarboperoxoate
SMILESO=C(OOC(F)F)c1cccc(O)c1
InChIInChI=1S/C8H6F2O4/c9-8(10)14-13-7(12)5-2-1-3-6(11)4-5/h1-4,8,11H
InChIKeyIXGIHGBHUHPDDW-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 3-hydroxybenzoate
CID 174105662
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790075
[4-fluoro-2-(3-hydroxybenzoyl)oxyphenyl] 3-hydroxybenzoate
CID 46884130
benzyl 3-hydroxybenzoate
CID 11736317
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159228799
cyclopentyl 3-hydroxybenzoate
CID 82096879
1-(3-hydroxyphenyl)-2,2-dimethoxyethanone
CID 19101529
piperidin-1-yl 3-hydroxybenzoate
CID 67744425

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 3-hydroxybenzenecarboperoxoate?
The IUPAC name of difluoromethyl 3-hydroxybenzenecarboperoxoate (CID 118471744) is difluoromethyl 3-hydroxybenzenecarboperoxoate.
What is the SMILES notation for difluoromethyl 3-hydroxybenzenecarboperoxoate?
The canonical SMILES for difluoromethyl 3-hydroxybenzenecarboperoxoate is O=C(OOC(F)F)c1cccc(O)c1.
What is the InChIKey of difluoromethyl 3-hydroxybenzenecarboperoxoate?
The InChIKey is IXGIHGBHUHPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O4/c9-8(10)14-13-7(12)5-2-1-3-6(11)4-5/h1-4,8,11H.
What are the key properties of difluoromethyl 3-hydroxybenzenecarboperoxoate?
difluoromethyl 3-hydroxybenzenecarboperoxoate has a molecular weight of 204.13 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 3-hydroxybenzenecarboperoxoate is sourced from PubChem (CID 118471744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).