2-phosphono-3-(propylsulfanylmethyl)butanedioic acid

C8H15O7PS — CID 21478344

IUPAC2-phosphono-3-(propylsulfanylmethyl)butanedioic acid
SMILESCCCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H15O7PS/c1-2-3-17-4-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyFEASJBTWXALKBB-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.46
Rot. Bonds8

About 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid

2-phosphono-3-(propylsulfanylmethyl)butanedioic acid (PubChem CID 21478344) has the molecular formula C8H15O7PS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-phosphono-3-(propylsulfanylmethyl)butanedioic acid
PubChem CID21478344
Molecular FormulaC8H15O7PS
Molecular Weight286.24 g/mol
Exact Mass286.03
IUPAC Name2-phosphono-3-(propylsulfanylmethyl)butanedioic acid
SMILESCCCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H15O7PS/c1-2-3-17-4-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyFEASJBTWXALKBB-UHFFFAOYSA-N
XLogP0.46
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid?
The IUPAC name of 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid (CID 21478344) is 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid.
What is the SMILES notation for 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid?
The canonical SMILES for 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid is CCCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid?
The InChIKey is FEASJBTWXALKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O7PS/c1-2-3-17-4-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid?
2-phosphono-3-(propylsulfanylmethyl)butanedioic acid has a molecular weight of 286.24 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-(propylsulfanylmethyl)butanedioic acid is sourced from PubChem (CID 21478344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).