disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate

C18H20Na2O8P2 — CID 76970428

IUPACdisodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
SMILESCC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1.[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C18H22O8P2.2Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/b18-17+;;
InChIKeyOPZDSBAHQHNXRQ-QIKYXUGXSA-L
MW472.28 g/mol
LogP-3.93
Rot. Bonds8

About disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate

disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate (PubChem CID 76970428) has the molecular formula C18H20Na2O8P2 and a molecular weight of 472.28 g/mol. Its IUPAC name is disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
PubChem CID76970428
Molecular FormulaC18H20Na2O8P2
Molecular Weight472.28 g/mol
Exact Mass472.04
IUPAC Namedisodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
SMILESCC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1.[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C18H22O8P2.2Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/b18-17+;;
InChIKeyOPZDSBAHQHNXRQ-QIKYXUGXSA-L
XLogP-3.93
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
CID 3034879
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 158307439
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
CID 23702042
dimagnesium;(4-methylphenyl) phosphate;dichloride
CID 153434110
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
CID 11384786
disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066
(4-nitrophenyl) phosphate
CID 4686862
4-diethoxyphosphoryloxy-N-hydroxybenzeneamine oxide
CID 163180334

Frequently Asked Questions

What is the IUPAC name of disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The IUPAC name of disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate (CID 76970428) is disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate.
What is the SMILES notation for disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The canonical SMILES for disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate is CC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1.[H+].[H+].[Na+].[Na+].
What is the InChIKey of disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The InChIKey is OPZDSBAHQHNXRQ-QIKYXUGXSA-L. The full InChI is InChI=1S/C18H22O8P2.2Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/b18-17+;;.
What are the key properties of disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate has a molecular weight of 472.28 g/mol, XLogP of -3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate is sourced from PubChem (CID 76970428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).