hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium

C13H14O7PS+ — CID 88613899

IUPAChydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium
SMILESC[C@H](O)[C@@H](O[P+](=O)O)OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H13O7PS/c1-9(14)13(19-21(15)16)20-22(17,18)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,13-14H,1H3/p+1/t9-,13-/m0/s1
InChIKeyNQPYYQOOFRGKBX-ZANVPECISA-O
MW345.29 g/mol
LogP1.92
Rot. Bonds6

About hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium

hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium (PubChem CID 88613899) has the molecular formula C13H14O7PS+ and a molecular weight of 345.29 g/mol. Its IUPAC name is hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium
PubChem CID88613899
Molecular FormulaC13H14O7PS+
Molecular Weight345.29 g/mol
Exact Mass345.02
IUPAC Namehydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium
SMILESC[C@H](O)[C@@H](O[P+](=O)O)OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H13O7PS/c1-9(14)13(19-21(15)16)20-22(17,18)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,13-14H,1H3/p+1/t9-,13-/m0/s1
InChIKeyNQPYYQOOFRGKBX-ZANVPECISA-O
XLogP1.92
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium?
The IUPAC name of hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium (CID 88613899) is hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium is C[C@H](O)[C@@H](O[P+](=O)O)OS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium?
The InChIKey is NQPYYQOOFRGKBX-ZANVPECISA-O. The full InChI is InChI=1S/C13H13O7PS/c1-9(14)13(19-21(15)16)20-22(17,18)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,13-14H,1H3/p+1/t9-,13-/m0/s1.
What are the key properties of hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium?
hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium has a molecular weight of 345.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium is sourced from PubChem (CID 88613899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).