1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate

C3H7O5PS — CID 174516434

IUPAC1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate
SMILESCC(CO[P+](=O)O)S(=O)[O-]
InChIInChI=1S/C3H7O5PS/c1-3(10(6)7)2-8-9(4)5/h3H,2H2,1H3,(H-,4,5,6,7)
InChIKeyKKSAKVYEPVJOCG-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.08
Rot. Bonds4

About 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate

1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate (PubChem CID 174516434) has the molecular formula C3H7O5PS and a molecular weight of 186.12 g/mol. Its IUPAC name is 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate.

Molecular Properties

Compound Name1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate
PubChem CID174516434
Molecular FormulaC3H7O5PS
Molecular Weight186.12 g/mol
Exact Mass185.98
IUPAC Name1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate
SMILESCC(CO[P+](=O)O)S(=O)[O-]
InChIInChI=1S/C3H7O5PS/c1-3(10(6)7)2-8-9(4)5/h3H,2H2,1H3,(H-,4,5,6,7)
InChIKeyKKSAKVYEPVJOCG-UHFFFAOYSA-N
XLogP-0.08
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-(2-methylpropoxy)-oxophosphanium;2-methylpropane
CID 87604584
zinc bis(butane-2-sulfinate)
CID 88826639
hydroxy-[2-[hydroxy(oxo)phosphaniumyl]oxyethoxy]-oxophosphanium;nickel
CID 174980367
heptane-2-sulfinate
CID 57081380
3-ethylsulfinylpropoxy-hydroxy-oxophosphanium
CID 174846346
azane;hydroxy-(hydroxymethoxy)-oxophosphanium
CID 175032722
(4-methoxy-2-methyl-4-oxobutyl) sulfite
CID 174272202
[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-hydroxy-oxophosphanium
CID 88888094
1-ethoxyethanesulfinate
CID 174315970
2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy-hydroxy-oxophosphanium
CID 88611659
[(2R)-2,3-dioctoxypropoxy]-hydroxy-oxophosphanium
CID 101003842
hydroxy-oxo-[(2R,3S,4S)-2,3,4-trihydroxy-6-[hydroxy(oxo)phosphaniumyl]oxy-5-oxohexoxy]phosphanium
CID 172809163

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate?
The IUPAC name of 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate (CID 174516434) is 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate.
What is the SMILES notation for 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate?
The canonical SMILES for 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate is CC(CO[P+](=O)O)S(=O)[O-].
What is the InChIKey of 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate?
The InChIKey is KKSAKVYEPVJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O5PS/c1-3(10(6)7)2-8-9(4)5/h3H,2H2,1H3,(H-,4,5,6,7).
What are the key properties of 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate?
1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate has a molecular weight of 186.12 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate is sourced from PubChem (CID 174516434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).