6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one

C26H34O6S — CID 174417838

IUPAC6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one
SMILESCCC(=O)CCCOCc1ccc(S(=O)(=O)c2ccc(COCCCC(=O)CC)cc2)cc1
InChIInChI=1S/C26H34O6S/c1-3-23(27)7-5-17-31-19-21-9-13-25(14-10-21)33(29,30)26-15-11-22(12-16-26)20-32-18-6-8-24(28)4-2/h9-16H,3-8,17-20H2,1-2H3
InChIKeyLPWUCQUSYRSNOF-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.07
Rot. Bonds16

About 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one

6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one (PubChem CID 174417838) has the molecular formula C26H34O6S and a molecular weight of 474.62 g/mol. Its IUPAC name is 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one.

Molecular Properties

Compound Name6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one
PubChem CID174417838
Molecular FormulaC26H34O6S
Molecular Weight474.62 g/mol
Exact Mass474.21
IUPAC Name6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one
SMILESCCC(=O)CCCOCc1ccc(S(=O)(=O)c2ccc(COCCCC(=O)CC)cc2)cc1
InChIInChI=1S/C26H34O6S/c1-3-23(27)7-5-17-31-19-21-9-13-25(14-10-21)33(29,30)26-15-11-22(12-16-26)20-32-18-6-8-24(28)4-2/h9-16H,3-8,17-20H2,1-2H3
InChIKeyLPWUCQUSYRSNOF-UHFFFAOYSA-N
XLogP5.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one?
The IUPAC name of 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one (CID 174417838) is 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one.
What is the SMILES notation for 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one?
The canonical SMILES for 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one is CCC(=O)CCCOCc1ccc(S(=O)(=O)c2ccc(COCCCC(=O)CC)cc2)cc1.
What is the InChIKey of 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one?
The InChIKey is LPWUCQUSYRSNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6S/c1-3-23(27)7-5-17-31-19-21-9-13-25(14-10-21)33(29,30)26-15-11-22(12-16-26)20-32-18-6-8-24(28)4-2/h9-16H,3-8,17-20H2,1-2H3.
What are the key properties of 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one?
6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one has a molecular weight of 474.62 g/mol, XLogP of 5.07, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(4-oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one is sourced from PubChem (CID 174417838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).