3-phosphonosulfanylpropanoic acid

C3H7O5PS — CID 57074427

IUPAC3-phosphonosulfanylpropanoic acid
SMILESO=C(O)CCSP(=O)(O)O
InChIInChI=1S/C3H7O5PS/c4-3(5)1-2-10-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
InChIKeyWAOROZOYYFXNST-UHFFFAOYSA-N
MW186.12 g/mol
LogP0.29
Rot. Bonds4

About 3-phosphonosulfanylpropanoic acid

3-phosphonosulfanylpropanoic acid (PubChem CID 57074427) has the molecular formula C3H7O5PS and a molecular weight of 186.12 g/mol. Its IUPAC name is 3-phosphonosulfanylpropanoic acid.

Molecular Properties

Compound Name3-phosphonosulfanylpropanoic acid
PubChem CID57074427
Molecular FormulaC3H7O5PS
Molecular Weight186.12 g/mol
Exact Mass185.98
IUPAC Name3-phosphonosulfanylpropanoic acid
SMILESO=C(O)CCSP(=O)(O)O
InChIInChI=1S/C3H7O5PS/c4-3(5)1-2-10-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
InChIKeyWAOROZOYYFXNST-UHFFFAOYSA-N
XLogP0.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.29
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

2-hydroxyethylsulfanylphosphonic acid
CID 23423276
2-amino-3-phosphonosulfanylpropanoic acid
CID 4628124
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-phosphonopropanoic acid;zirconium
CID 88720720
disodium;butanedioic acid;hydrogen phosphate;phosphoric acid
CID 160584781
3-(aminodisulfanyl)propanoic acid
CID 175169400
decylsulfanylphosphonic acid
CID 21217457
3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658943
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
CID 166603981
CID 166603981
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502

Frequently Asked Questions

What is the IUPAC name of 3-phosphonosulfanylpropanoic acid?
The IUPAC name of 3-phosphonosulfanylpropanoic acid (CID 57074427) is 3-phosphonosulfanylpropanoic acid.
What is the SMILES notation for 3-phosphonosulfanylpropanoic acid?
The canonical SMILES for 3-phosphonosulfanylpropanoic acid is O=C(O)CCSP(=O)(O)O.
What is the InChIKey of 3-phosphonosulfanylpropanoic acid?
The InChIKey is WAOROZOYYFXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O5PS/c4-3(5)1-2-10-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8).
What are the key properties of 3-phosphonosulfanylpropanoic acid?
3-phosphonosulfanylpropanoic acid has a molecular weight of 186.12 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonosulfanylpropanoic acid is sourced from PubChem (CID 57074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).