[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid

C14H13F3O8P2 — CID 118859907

IUPAC[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid
SMILESCOP(=O)(O)Oc1ccc(Oc2ccc(OP(=O)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H13F3O8P2/c1-22-27(20,21)25-13-8-4-11(5-9-13)23-10-2-6-12(7-3-10)24-26(18,19)14(15,16)17/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyVKUVPXQUXCVCCN-UHFFFAOYSA-N
MW428.19 g/mol
LogP4.69
Rot. Bonds7

About [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid

[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid (PubChem CID 118859907) has the molecular formula C14H13F3O8P2 and a molecular weight of 428.19 g/mol. Its IUPAC name is [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid
PubChem CID118859907
Molecular FormulaC14H13F3O8P2
Molecular Weight428.19 g/mol
Exact Mass428.00
IUPAC Name[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid
SMILESCOP(=O)(O)Oc1ccc(Oc2ccc(OP(=O)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H13F3O8P2/c1-22-27(20,21)25-13-8-4-11(5-9-13)23-10-2-6-12(7-3-10)24-26(18,19)14(15,16)17/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyVKUVPXQUXCVCCN-UHFFFAOYSA-N
XLogP4.69
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) methyl hydrogen phosphate
CID 57282245
methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
CID 90377055
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
CID 87621528
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;dihydrate
CID 21115845
diphenyl hydrogen phosphate;silane
CID 175425543
(4-methoxyphenoxy)phosphonamidic acid
CID 121349218

Frequently Asked Questions

What is the IUPAC name of [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid?
The IUPAC name of [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid (CID 118859907) is [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid.
What is the SMILES notation for [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid?
The canonical SMILES for [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid is COP(=O)(O)Oc1ccc(Oc2ccc(OP(=O)(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid?
The InChIKey is VKUVPXQUXCVCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O8P2/c1-22-27(20,21)25-13-8-4-11(5-9-13)23-10-2-6-12(7-3-10)24-26(18,19)14(15,16)17/h2-9H,1H3,(H,18,19)(H,20,21).
What are the key properties of [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid?
[4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid has a molecular weight of 428.19 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[hydroxy(methoxy)phosphoryl]oxyphenoxy]phenoxy]-(trifluoromethyl)phosphinic acid is sourced from PubChem (CID 118859907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).