phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate

C10H16O7P2 — CID 176890323

IUPACphosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate
SMILESCc1cc(C)c(C)c(OP(=O)(O)OP(=O)(O)O)c1C
InChIInChI=1S/C10H16O7P2/c1-6-5-7(2)9(4)10(8(6)3)16-19(14,15)17-18(11,12)13/h5H,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyGTZWOWYCGZIHLO-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.51
Rot. Bonds4

About phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate

phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate (PubChem CID 176890323) has the molecular formula C10H16O7P2 and a molecular weight of 310.18 g/mol. Its IUPAC name is phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate.

Molecular Properties

Compound Namephosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate
PubChem CID176890323
Molecular FormulaC10H16O7P2
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Namephosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate
SMILESCc1cc(C)c(C)c(OP(=O)(O)OP(=O)(O)O)c1C
InChIInChI=1S/C10H16O7P2/c1-6-5-7(2)9(4)10(8(6)3)16-19(14,15)17-18(11,12)13/h5H,1-4H3,(H,14,15)(H2,11,12,13)
InChIKeyGTZWOWYCGZIHLO-UHFFFAOYSA-N
XLogP2.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.51
H-Bond Donors ≤ 53
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 phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate?
The IUPAC name of phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate (CID 176890323) is phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate.
What is the SMILES notation for phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate?
The canonical SMILES for phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate is Cc1cc(C)c(C)c(OP(=O)(O)OP(=O)(O)O)c1C.
What is the InChIKey of phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate?
The InChIKey is GTZWOWYCGZIHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7P2/c1-6-5-7(2)9(4)10(8(6)3)16-19(14,15)17-18(11,12)13/h5H,1-4H3,(H,14,15)(H2,11,12,13).
What are the key properties of phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate?
phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate has a molecular weight of 310.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate is sourced from PubChem (CID 176890323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).