4,4-dihydroxybutyl phenyl hydrogen phosphate

C10H15O6P — CID 175686334

IUPAC4,4-dihydroxybutyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCC(O)O)Oc1ccccc1
InChIInChI=1S/C10H15O6P/c11-10(12)7-4-8-15-17(13,14)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2,(H,13,14)
InChIKeyZHSOPBFXUMPDLM-UHFFFAOYSA-N
MW262.20 g/mol
LogP1.27
Rot. Bonds7

About 4,4-dihydroxybutyl phenyl hydrogen phosphate

4,4-dihydroxybutyl phenyl hydrogen phosphate (PubChem CID 175686334) has the molecular formula C10H15O6P and a molecular weight of 262.20 g/mol. Its IUPAC name is 4,4-dihydroxybutyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name4,4-dihydroxybutyl phenyl hydrogen phosphate
PubChem CID175686334
Molecular FormulaC10H15O6P
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name4,4-dihydroxybutyl phenyl hydrogen phosphate
SMILESO=P(O)(OCCCC(O)O)Oc1ccccc1
InChIInChI=1S/C10H15O6P/c11-10(12)7-4-8-15-17(13,14)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2,(H,13,14)
InChIKeyZHSOPBFXUMPDLM-UHFFFAOYSA-N
XLogP1.27
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
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
chloroform;diphenyl hydrogen phosphate
CID 174899919
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxybutyl phenyl hydrogen phosphate?
The IUPAC name of 4,4-dihydroxybutyl phenyl hydrogen phosphate (CID 175686334) is 4,4-dihydroxybutyl phenyl hydrogen phosphate.
What is the SMILES notation for 4,4-dihydroxybutyl phenyl hydrogen phosphate?
The canonical SMILES for 4,4-dihydroxybutyl phenyl hydrogen phosphate is O=P(O)(OCCCC(O)O)Oc1ccccc1.
What is the InChIKey of 4,4-dihydroxybutyl phenyl hydrogen phosphate?
The InChIKey is ZHSOPBFXUMPDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O6P/c11-10(12)7-4-8-15-17(13,14)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2,(H,13,14).
What are the key properties of 4,4-dihydroxybutyl phenyl hydrogen phosphate?
4,4-dihydroxybutyl phenyl hydrogen phosphate has a molecular weight of 262.20 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxybutyl phenyl hydrogen phosphate is sourced from PubChem (CID 175686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).