deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid

C24H31O12PS — CID 158805149

IUPACdeuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=c1cc(CO)occ1O.O=c1cc(COC2CCCCO2)occ1O.[2H]P
InChIInChI=1S/C11H14O5.C7H8O3S.C6H6O4.H3P/c12-9-5-8(15-7-10(9)13)6-16-11-3-1-2-4-14-11;1-6-2-4-7(5-3-6)11(8,9)10;7-2-4-1-5(8)6(9)3-10-4;/h5,7,11,13H,1-4,6H2;2-5H,1H3,(H,8,9,10);1,3,7,9H,2H2;1H3/i;;;1D
InChIKeyDCLURHWTUWMZHP-PBJKEDEQSA-N
MW575.55 g/mol
LogP2.53
Rot. Bonds5

About deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid

deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid (PubChem CID 158805149) has the molecular formula C24H31O12PS and a molecular weight of 575.55 g/mol. Its IUPAC name is deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedeuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid
PubChem CID158805149
Molecular FormulaC24H31O12PS
Molecular Weight575.55 g/mol
Exact Mass575.13
IUPAC Namedeuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=c1cc(CO)occ1O.O=c1cc(COC2CCCCO2)occ1O.[2H]P
InChIInChI=1S/C11H14O5.C7H8O3S.C6H6O4.H3P/c12-9-5-8(15-7-10(9)13)6-16-11-3-1-2-4-14-11;1-6-2-4-7(5-3-6)11(8,9)10;7-2-4-1-5(8)6(9)3-10-4;/h5,7,11,13H,1-4,6H2;2-5H,1H3,(H,8,9,10);1,3,7,9H,2H2;1H3/i;;;1D
InChIKeyDCLURHWTUWMZHP-PBJKEDEQSA-N
XLogP2.53
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid?
The IUPAC name of deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid (CID 158805149) is deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid?
The canonical SMILES for deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=c1cc(CO)occ1O.O=c1cc(COC2CCCCO2)occ1O.[2H]P.
What is the InChIKey of deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid?
The InChIKey is DCLURHWTUWMZHP-PBJKEDEQSA-N. The full InChI is InChI=1S/C11H14O5.C7H8O3S.C6H6O4.H3P/c12-9-5-8(15-7-10(9)13)6-16-11-3-1-2-4-14-11;1-6-2-4-7(5-3-6)11(8,9)10;7-2-4-1-5(8)6(9)3-10-4;/h5,7,11,13H,1-4,6H2;2-5H,1H3,(H,8,9,10);1,3,7,9H,2H2;1H3/i;;;1D.
What are the key properties of deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid?
deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid has a molecular weight of 575.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158805149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).