disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate

C18H20Na2O8P2 — CID 3034879

IUPACdisodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
SMILESCC/C(=C(\CC)c1ccc(OP(=O)([O-])O)cc1)c1ccc(OP(=O)([O-])O)cc1.[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-NSGFTINJSA-L
MW472.28 g/mol
LogP-2.90
Rot. Bonds8

About disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate

disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate (PubChem CID 3034879) has the molecular formula C18H20Na2O8P2 and a molecular weight of 472.28 g/mol. Its IUPAC name is disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Namedisodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
PubChem CID3034879
Molecular FormulaC18H20Na2O8P2
Molecular Weight472.28 g/mol
Exact Mass472.04
IUPAC Namedisodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
SMILESCC/C(=C(\CC)c1ccc(OP(=O)([O-])O)cc1)c1ccc(OP(=O)([O-])O)cc1.[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-NSGFTINJSA-L
XLogP-2.90
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 5-2.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate?
The IUPAC name of disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate (CID 3034879) is disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate.
What is the SMILES notation for disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate?
The canonical SMILES for disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate is CC/C(=C(\CC)c1ccc(OP(=O)([O-])O)cc1)c1ccc(OP(=O)([O-])O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate?
The InChIKey is OPZDSBAHQHNXRQ-NSGFTINJSA-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;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate?
disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate has a molecular weight of 472.28 g/mol, XLogP of -2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate is sourced from PubChem (CID 3034879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).