CID 166603981

C4H7Na3O6P — CID 166603981

IUPAC—
SMILESO=C(O)CCC(=O)P(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C4H7O6P.3Na/c5-3(6)1-2-4(7)11(8,9)10;;;/h1-2H2,(H,5,6)(H2,8,9,10);;;
InChIKeyXCUHTBFNGJGONO-UHFFFAOYSA-N
MW251.04 g/mol
LogP-1.59
Rot. Bonds4

About CID 166603981

CID 166603981 (PubChem CID 166603981) has the molecular formula C4H7Na3O6P and a molecular weight of 251.04 g/mol.

Molecular Properties

Compound NameCID 166603981
PubChem CID166603981
Molecular FormulaC4H7Na3O6P
Molecular Weight251.04 g/mol
Exact Mass250.97
IUPAC Name—
SMILESO=C(O)CCC(=O)P(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C4H7O6P.3Na/c5-3(6)1-2-4(7)11(8,9)10;;;/h1-2H2,(H,5,6)(H2,8,9,10);;;
InChIKeyXCUHTBFNGJGONO-UHFFFAOYSA-N
XLogP-1.59
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
3-aminopropanoylphosphonic acid
CID 22644526
disodium;butanedioic acid;hydrogen phosphate;phosphoric acid
CID 160584781
bis(butanedioic acid);carbonic acid
CID 159577506
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
lithium;methanol;4-oxo-4-phosphonobutanoate
CID 175025101
bis(butanedioic acid);hydroxylamine
CID 174855273
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;ethene
CID 87532899

Frequently Asked Questions

What is the IUPAC name of CID 166603981?
The IUPAC name of CID 166603981 (CID 166603981) is not available.
What is the SMILES notation for CID 166603981?
The canonical SMILES for CID 166603981 is O=C(O)CCC(=O)P(=O)(O)O.[Na].[Na].[Na].
What is the InChIKey of CID 166603981?
The InChIKey is XCUHTBFNGJGONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O6P.3Na/c5-3(6)1-2-4(7)11(8,9)10;;;/h1-2H2,(H,5,6)(H2,8,9,10);;;.
What are the key properties of CID 166603981?
CID 166603981 has a molecular weight of 251.04 g/mol, XLogP of -1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166603981 is sourced from PubChem (CID 166603981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).