sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid

C6H11NaO8PS+ — CID 54608920

IUPACsodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid
SMILESO=C(O)CC(CS(=O)CP(=O)(O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H11O8PS.Na/c7-5(8)1-4(6(9)10)2-16(14)3-15(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);/q;+1
InChIKeyXNJUAVZZXLTXOL-UHFFFAOYSA-N
MW297.18 g/mol
LogP-3.95
Rot. Bonds7

About sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid

sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid (PubChem CID 54608920) has the molecular formula C6H11NaO8PS+ and a molecular weight of 297.18 g/mol. Its IUPAC name is sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid.

Molecular Properties

Compound Namesodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid
PubChem CID54608920
Molecular FormulaC6H11NaO8PS+
Molecular Weight297.18 g/mol
Exact Mass296.98
IUPAC Namesodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid
SMILESO=C(O)CC(CS(=O)CP(=O)(O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H11O8PS.Na/c7-5(8)1-4(6(9)10)2-16(14)3-15(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);/q;+1
InChIKeyXNJUAVZZXLTXOL-UHFFFAOYSA-N
XLogP-3.95
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 5-3.95
H-Bond Donors ≤ 54
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 sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid?
The IUPAC name of sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid (CID 54608920) is sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid.
What is the SMILES notation for sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid?
The canonical SMILES for sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid is O=C(O)CC(CS(=O)CP(=O)(O)O)C(=O)O.[Na+].
What is the InChIKey of sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid?
The InChIKey is XNJUAVZZXLTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O8PS.Na/c7-5(8)1-4(6(9)10)2-16(14)3-15(11,12)13;/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);/q;+1.
What are the key properties of sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid?
sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid has a molecular weight of 297.18 g/mol, XLogP of -3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(phosphonomethylsulfinylmethyl)butanedioic acid is sourced from PubChem (CID 54608920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).