hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid

C9H12O5PS2+ — CID 174439222

IUPAChydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccccc1S(=O)(=O)O.O=[P+](O)S
InChIInChI=1S/C9H10O3S.HO2PS/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-3(2)4/h2-4,6-7H,1,5H2,(H,10,11,12);(H-,1,2,4)/p+1
InChIKeyCZPRJPUTBSLRAF-UHFFFAOYSA-O
MW295.30 g/mol
LogP2.23
Rot. Bonds3

About hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid

hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid (PubChem CID 174439222) has the molecular formula C9H12O5PS2+ and a molecular weight of 295.30 g/mol. Its IUPAC name is hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Namehydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
PubChem CID174439222
Molecular FormulaC9H12O5PS2+
Molecular Weight295.30 g/mol
Exact Mass294.99
IUPAC Namehydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccccc1S(=O)(=O)O.O=[P+](O)S
InChIInChI=1S/C9H10O3S.HO2PS/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-3(2)4/h2-4,6-7H,1,5H2,(H,10,11,12);(H-,1,2,4)/p+1
InChIKeyCZPRJPUTBSLRAF-UHFFFAOYSA-O
XLogP2.23
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid?
The IUPAC name of hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid (CID 174439222) is hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid is C=CCc1ccccc1S(=O)(=O)O.O=[P+](O)S.
What is the InChIKey of hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid?
The InChIKey is CZPRJPUTBSLRAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10O3S.HO2PS/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-3(2)4/h2-4,6-7H,1,5H2,(H,10,11,12);(H-,1,2,4)/p+1.
What are the key properties of hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid?
hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid has a molecular weight of 295.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 174439222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).