2-phosphono-3-propylsulfanylbutanedioic acid

C7H13O7PS — CID 21478295

IUPAC2-phosphono-3-propylsulfanylbutanedioic acid
SMILESCCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H13O7PS/c1-2-3-16-5(7(10)11)4(6(8)9)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyVGQYUNORHWPALV-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.21
Rot. Bonds7

About 2-phosphono-3-propylsulfanylbutanedioic acid

2-phosphono-3-propylsulfanylbutanedioic acid (PubChem CID 21478295) has the molecular formula C7H13O7PS and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-phosphono-3-propylsulfanylbutanedioic acid.

Molecular Properties

Compound Name2-phosphono-3-propylsulfanylbutanedioic acid
PubChem CID21478295
Molecular FormulaC7H13O7PS
Molecular Weight272.21 g/mol
Exact Mass272.01
IUPAC Name2-phosphono-3-propylsulfanylbutanedioic acid
SMILESCCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H13O7PS/c1-2-3-16-5(7(10)11)4(6(8)9)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyVGQYUNORHWPALV-UHFFFAOYSA-N
XLogP0.21
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.21
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 2-phosphono-3-propylsulfanylbutanedioic acid?
The IUPAC name of 2-phosphono-3-propylsulfanylbutanedioic acid (CID 21478295) is 2-phosphono-3-propylsulfanylbutanedioic acid.
What is the SMILES notation for 2-phosphono-3-propylsulfanylbutanedioic acid?
The canonical SMILES for 2-phosphono-3-propylsulfanylbutanedioic acid is CCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphono-3-propylsulfanylbutanedioic acid?
The InChIKey is VGQYUNORHWPALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7PS/c1-2-3-16-5(7(10)11)4(6(8)9)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14).
What are the key properties of 2-phosphono-3-propylsulfanylbutanedioic acid?
2-phosphono-3-propylsulfanylbutanedioic acid has a molecular weight of 272.21 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-propylsulfanylbutanedioic acid is sourced from PubChem (CID 21478295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).