(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate

C11H12O8P2 — CID 8556

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IUPAC(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
InChIInChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyJTNHOVZOOVVGHI-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.09
Rot. Bonds4

About (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate

(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate (PubChem CID 8556) has the molecular formula C11H12O8P2 and a molecular weight of 334.16 g/mol. Its IUPAC name is (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate
PubChem CID8556
Molecular FormulaC11H12O8P2
Molecular Weight334.16 g/mol
Exact Mass334.00
IUPAC Name(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
InChIInChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyJTNHOVZOOVVGHI-UHFFFAOYSA-N
XLogP2.09
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.09
H-Bond Donors ≤ 54
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-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate?
The IUPAC name of (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate (CID 8556) is (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate.
What is the SMILES notation for (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate?
The canonical SMILES for (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate is Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O.
What is the InChIKey of (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate?
The InChIKey is JTNHOVZOOVVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate?
(2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate has a molecular weight of 334.16 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate is sourced from PubChem (CID 8556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).