bis(2,4-dimethylphenyl)methyl dihydrogen phosphate

C17H21O4P — CID 69050397

IUPACbis(2,4-dimethylphenyl)methyl dihydrogen phosphate
SMILESCc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20)
InChIKeyDHCDXXRDWVKSIP-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.12
Rot. Bonds4

About bis(2,4-dimethylphenyl)methyl dihydrogen phosphate

bis(2,4-dimethylphenyl)methyl dihydrogen phosphate (PubChem CID 69050397) has the molecular formula C17H21O4P and a molecular weight of 320.33 g/mol. Its IUPAC name is bis(2,4-dimethylphenyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(2,4-dimethylphenyl)methyl dihydrogen phosphate
PubChem CID69050397
Molecular FormulaC17H21O4P
Molecular Weight320.33 g/mol
Exact Mass320.12
IUPAC Namebis(2,4-dimethylphenyl)methyl dihydrogen phosphate
SMILESCc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20)
InChIKeyDHCDXXRDWVKSIP-UHFFFAOYSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The IUPAC name of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate (CID 69050397) is bis(2,4-dimethylphenyl)methyl dihydrogen phosphate.
What is the SMILES notation for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The canonical SMILES for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate is Cc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The InChIKey is DHCDXXRDWVKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20).
What are the key properties of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
bis(2,4-dimethylphenyl)methyl dihydrogen phosphate has a molecular weight of 320.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate is sourced from PubChem (CID 69050397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).