4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate

C16H20O8P2 — CID 101208823

IUPAC4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCCOP(=O)(O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H20O8P2/c17-25(18,23-15-9-3-1-4-10-15)21-13-7-8-14-22-26(19,20)24-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,17,18)(H,19,20)
InChIKeySPPHMSZYJGNZQI-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.16
Rot. Bonds11

About 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate

4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate (PubChem CID 101208823) has the molecular formula C16H20O8P2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
PubChem CID101208823
Molecular FormulaC16H20O8P2
Molecular Weight402.28 g/mol
Exact Mass402.06
IUPAC Name4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCCOP(=O)(O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H20O8P2/c17-25(18,23-15-9-3-1-4-10-15)21-13-7-8-14-22-26(19,20)24-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,17,18)(H,19,20)
InChIKeySPPHMSZYJGNZQI-UHFFFAOYSA-N
XLogP4.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
4,4-dihydroxybutyl phenyl hydrogen phosphate
CID 175686334
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
CID 175686297
2-[2-(2-hydroxyethoxy)ethoxy]ethyl phenyl hydrogen phosphate
CID 170686959
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
hydroxy phenyl hydrogen phosphate
CID 19103302
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
oxiran-2-ylmethyl phenyl hydrogen phosphate
CID 87668878

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate?
The IUPAC name of 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate (CID 101208823) is 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate.
What is the SMILES notation for 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate?
The canonical SMILES for 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate is O=P(O)(OCCCCOP(=O)(O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate?
The InChIKey is SPPHMSZYJGNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8P2/c17-25(18,23-15-9-3-1-4-10-15)21-13-7-8-14-22-26(19,20)24-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,17,18)(H,19,20).
What are the key properties of 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate?
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate has a molecular weight of 402.28 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate is sourced from PubChem (CID 101208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).