(2-tert-butylphenyl) phenyl phosphate

C16H18O4P- — CID 5489265

IUPAC(2-tert-butylphenyl) phenyl phosphate
SMILESCC(C)(C)c1ccccc1OP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C16H19O4P/c1-16(2,3)14-11-7-8-12-15(14)20-21(17,18)19-13-9-5-4-6-10-13/h4-12H,1-3H3,(H,17,18)/p-1
InChIKeyOAGSJMRKTNUIFI-UHFFFAOYSA-M
MW305.29 g/mol
LogP3.91
Rot. Bonds4

About (2-tert-butylphenyl) phenyl phosphate

(2-tert-butylphenyl) phenyl phosphate (PubChem CID 5489265) has the molecular formula C16H18O4P- and a molecular weight of 305.29 g/mol. Its IUPAC name is (2-tert-butylphenyl) phenyl phosphate.

Molecular Properties

Compound Name(2-tert-butylphenyl) phenyl phosphate
PubChem CID5489265
Molecular FormulaC16H18O4P-
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(2-tert-butylphenyl) phenyl phosphate
SMILESCC(C)(C)c1ccccc1OP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C16H19O4P/c1-16(2,3)14-11-7-8-12-15(14)20-21(17,18)19-13-9-5-4-6-10-13/h4-12H,1-3H3,(H,17,18)/p-1
InChIKeyOAGSJMRKTNUIFI-UHFFFAOYSA-M
XLogP3.91
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) phenyl phosphate?
The IUPAC name of (2-tert-butylphenyl) phenyl phosphate (CID 5489265) is (2-tert-butylphenyl) phenyl phosphate.
What is the SMILES notation for (2-tert-butylphenyl) phenyl phosphate?
The canonical SMILES for (2-tert-butylphenyl) phenyl phosphate is CC(C)(C)c1ccccc1OP(=O)([O-])Oc1ccccc1.
What is the InChIKey of (2-tert-butylphenyl) phenyl phosphate?
The InChIKey is OAGSJMRKTNUIFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19O4P/c1-16(2,3)14-11-7-8-12-15(14)20-21(17,18)19-13-9-5-4-6-10-13/h4-12H,1-3H3,(H,17,18)/p-1.
What are the key properties of (2-tert-butylphenyl) phenyl phosphate?
(2-tert-butylphenyl) phenyl phosphate has a molecular weight of 305.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) phenyl phosphate is sourced from PubChem (CID 5489265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).