pyren-1-ylmethyl dihydrogen phosphate

C17H13O4P — CID 87084266

IUPACpyren-1-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H13O4P/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H2,18,19,20)
InChIKeySGOMBWXYWLLFQO-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.19
Rot. Bonds3

About pyren-1-ylmethyl dihydrogen phosphate

pyren-1-ylmethyl dihydrogen phosphate (PubChem CID 87084266) has the molecular formula C17H13O4P and a molecular weight of 312.26 g/mol. Its IUPAC name is pyren-1-ylmethyl dihydrogen phosphate.

Molecular Properties

Compound Namepyren-1-ylmethyl dihydrogen phosphate
PubChem CID87084266
Molecular FormulaC17H13O4P
Molecular Weight312.26 g/mol
Exact Mass312.06
IUPAC Namepyren-1-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H13O4P/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H2,18,19,20)
InChIKeySGOMBWXYWLLFQO-UHFFFAOYSA-N
XLogP4.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze pyren-1-ylmethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-(methoxymethyl)pyrene
CID 160555515
pyren-1-ylmethyl propanoate
CID 101198857
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
pyren-1-ylmethyl hexa-2,4-dienoate
CID 71422707
1-(prop-2-enoxymethyl)pyrene
CID 15180727
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671
N-propyl-2-pyren-1-ylacetamide
CID 139212800
3-(pyren-1-ylmethoxy)propane-1,2-diol
CID 58590320
1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
CID 102109995
(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
CID 4673166

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl dihydrogen phosphate?
The IUPAC name of pyren-1-ylmethyl dihydrogen phosphate (CID 87084266) is pyren-1-ylmethyl dihydrogen phosphate.
What is the SMILES notation for pyren-1-ylmethyl dihydrogen phosphate?
The canonical SMILES for pyren-1-ylmethyl dihydrogen phosphate is O=P(O)(O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl dihydrogen phosphate?
The InChIKey is SGOMBWXYWLLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13O4P/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H2,18,19,20).
What are the key properties of pyren-1-ylmethyl dihydrogen phosphate?
pyren-1-ylmethyl dihydrogen phosphate has a molecular weight of 312.26 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl dihydrogen phosphate is sourced from PubChem (CID 87084266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).