(2-butylphenyl) phenyl phosphate

C16H18O4P- — CID 18924623

IUPAC(2-butylphenyl) phenyl phosphate
SMILESCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C16H19O4P/c1-2-3-9-14-10-7-8-13-16(14)20-21(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3,(H,17,18)/p-1
InChIKeyQXBAYIOQDXOFHQ-UHFFFAOYSA-M
MW305.29 g/mol
LogP3.96
Rot. Bonds7

About (2-butylphenyl) phenyl phosphate

(2-butylphenyl) phenyl phosphate (PubChem CID 18924623) has the molecular formula C16H18O4P- and a molecular weight of 305.29 g/mol. Its IUPAC name is (2-butylphenyl) phenyl phosphate.

Molecular Properties

Compound Name(2-butylphenyl) phenyl phosphate
PubChem CID18924623
Molecular FormulaC16H18O4P-
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(2-butylphenyl) phenyl phosphate
SMILESCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C16H19O4P/c1-2-3-9-14-10-7-8-13-16(14)20-21(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3,(H,17,18)/p-1
InChIKeyQXBAYIOQDXOFHQ-UHFFFAOYSA-M
XLogP3.96
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(2-butylphenyl) phosphate);nickel(2+)
CID 88827321
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
lithium (2-octylphenyl) phosphate
CID 21408120
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
1-butyl-2-[(2-butylphenoxy)-(2-butylphenyl)phosphoryl]oxybenzene
CID 141046812
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
CID 88827177
(2,3-dimethylphenyl) phenyl phosphate
CID 21201140
potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) phenyl phosphate?
The IUPAC name of (2-butylphenyl) phenyl phosphate (CID 18924623) is (2-butylphenyl) phenyl phosphate.
What is the SMILES notation for (2-butylphenyl) phenyl phosphate?
The canonical SMILES for (2-butylphenyl) phenyl phosphate is CCCCc1ccccc1OP(=O)([O-])Oc1ccccc1.
What is the InChIKey of (2-butylphenyl) phenyl phosphate?
The InChIKey is QXBAYIOQDXOFHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19O4P/c1-2-3-9-14-10-7-8-13-16(14)20-21(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3,(H,17,18)/p-1.
What are the key properties of (2-butylphenyl) phenyl phosphate?
(2-butylphenyl) phenyl phosphate has a molecular weight of 305.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) phenyl phosphate is sourced from PubChem (CID 18924623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).