(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate

C25H34O5S — CID 87118727

IUPAC(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)OC(CO)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O5S/c1-2-3-4-5-6-7-8-15-20-31(28,29)30-25(21-26,23-18-13-10-14-19-23)24(27)22-16-11-9-12-17-22/h9-14,16-19,26H,2-8,15,20-21H2,1H3
InChIKeyIZLMQGMGXJSSEN-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.24
Rot. Bonds15

About (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate

(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate (PubChem CID 87118727) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate.

Molecular Properties

Compound Name(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
PubChem CID87118727
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Name(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)OC(CO)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O5S/c1-2-3-4-5-6-7-8-15-20-31(28,29)30-25(21-26,23-18-13-10-14-19-23)24(27)22-16-11-9-12-17-22/h9-14,16-19,26H,2-8,15,20-21H2,1H3
InChIKeyIZLMQGMGXJSSEN-UHFFFAOYSA-N
XLogP5.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
CID 154411602
methane;phenacyl hexadecane-1-sulfonate
CID 22152071
methane;phenacyl tetradecane-1-sulfonate
CID 22152074
2-butoxy-1,2,3-triphenylpropan-1-one
CID 154411590
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
hydroxymethyl heptane-1-sulfonate
CID 174685391
phenyl dodecane-1-sulfonate;titanium
CID 174899934
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
2-(2-aminoethoxy)-1,2-diphenylpentan-1-one
CID 67632369
2,2-diamino-1-phenyldecan-1-one
CID 67896103

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate?
The IUPAC name of (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate (CID 87118727) is (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate.
What is the SMILES notation for (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate?
The canonical SMILES for (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)OC(CO)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate?
The InChIKey is IZLMQGMGXJSSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5S/c1-2-3-4-5-6-7-8-15-20-31(28,29)30-25(21-26,23-18-13-10-14-19-23)24(27)22-16-11-9-12-17-22/h9-14,16-19,26H,2-8,15,20-21H2,1H3.
What are the key properties of (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate?
(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate has a molecular weight of 446.61 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate is sourced from PubChem (CID 87118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).