[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17O10P3 — CID 87759641

IUPAC[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C10H17O10P3/c1-2-3-4-9-5-7-10(8-6-9)18-22(14,15)20-23(16,17)19-21(11,12)13/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13)
InChIKeyYFRCKIMDCBQQOR-UHFFFAOYSA-N
MW390.16 g/mol
LogP2.73
Rot. Bonds9

About [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87759641) has the molecular formula C10H17O10P3 and a molecular weight of 390.16 g/mol. Its IUPAC name is [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID87759641
Molecular FormulaC10H17O10P3
Molecular Weight390.16 g/mol
Exact Mass390.00
IUPAC Name[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C10H17O10P3/c1-2-3-4-9-5-7-10(8-6-9)18-22(14,15)20-23(16,17)19-21(11,12)13/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13)
InChIKeyYFRCKIMDCBQQOR-UHFFFAOYSA-N
XLogP2.73
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
CID 87621528
[4-(aminomethyl)phenyl] phosphono hydrogen phosphate
CID 174820126
[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 151189482
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
CID 171819425
tris(4-hexadecylphenyl) phosphate
CID 139663142
(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate
CID 70543978
1-butyl-4-phosphorosooxybenzene
CID 66862853
[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
CID 87175618
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070

Frequently Asked Questions

What is the IUPAC name of [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87759641) is [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCCc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1.
What is the InChIKey of [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YFRCKIMDCBQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O10P3/c1-2-3-4-9-5-7-10(8-6-9)18-22(14,15)20-23(16,17)19-21(11,12)13/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13).
What are the key properties of [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 390.16 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87759641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).