C20H18NaO11P2

C20H18NaO11P2 — CID 156588820

IUPAC—
SMILESO=C(O)c1ccccc1C(O)(c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C20H18O11P2.Na/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;/h1-12,23H,(H,21,22)(H2,24,25,26)(H2,27,28,29);
InChIKeyVGGYELROSJINSJ-UHFFFAOYSA-N
MW519.29 g/mol
LogP2.23
Rot. Bonds8

About C20H18NaO11P2

C20H18NaO11P2 (PubChem CID 156588820) has the molecular formula C20H18NaO11P2 and a molecular weight of 519.29 g/mol.

Molecular Properties

Compound NameC20H18NaO11P2
PubChem CID156588820
Molecular FormulaC20H18NaO11P2
Molecular Weight519.29 g/mol
Exact Mass519.02
IUPAC Name—
SMILESO=C(O)c1ccccc1C(O)(c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C20H18O11P2.Na/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;/h1-12,23H,(H,21,22)(H2,24,25,26)(H2,27,28,29);
InChIKeyVGGYELROSJINSJ-UHFFFAOYSA-N
XLogP2.23
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.29
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tritylphenyl) dihydrogen phosphate
CID 154267652
CID 131875092
CID 131875092
2-(1-hydroxy-2-oxo-1-phenylethyl)benzoic acid
CID 139999915
(2-tritylphenyl) dihydrogen phosphate
CID 69421021
(4-phenylphenyl) dihydrogen phosphate;hydrate
CID 174536895
sodium;hydride;2-phosphonooxybenzoic acid
CID 174241105
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
phosphoric acid;phthalic acid
CID 175071379
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926
(4-phenyldiazenylphenyl) dihydrogen phosphate
CID 21275212
[4-(2-amino-2-imino-1,1-diphenylethyl)phenyl] dihydrogen phosphate
CID 68675993

Frequently Asked Questions

What is the IUPAC name of C20H18NaO11P2?
The IUPAC name of C20H18NaO11P2 (CID 156588820) is not available.
What is the SMILES notation for C20H18NaO11P2?
The canonical SMILES for C20H18NaO11P2 is O=C(O)c1ccccc1C(O)(c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1.[Na].
What is the InChIKey of C20H18NaO11P2?
The InChIKey is VGGYELROSJINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O11P2.Na/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;/h1-12,23H,(H,21,22)(H2,24,25,26)(H2,27,28,29);.
What are the key properties of C20H18NaO11P2?
C20H18NaO11P2 has a molecular weight of 519.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for C20H18NaO11P2 is sourced from PubChem (CID 156588820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).