1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one

C19H22O4S — CID 11847395

IUPAC1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
SMILESO=C(CCCCOCc1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O4S/c20-18(16-24(21,22)19-12-5-2-6-13-19)11-7-8-14-23-15-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2
InChIKeyYOCVGKMXXSIJOT-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.42
Rot. Bonds10

About 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one

1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one (PubChem CID 11847395) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
PubChem CID11847395
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
SMILESO=C(CCCCOCc1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O4S/c20-18(16-24(21,22)19-12-5-2-6-13-19)11-7-8-14-23-15-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2
InChIKeyYOCVGKMXXSIJOT-UHFFFAOYSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
CID 135042335
3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid
CID 152713719
CID 162408716
CID 162408716
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
methyl 8-phenylmethoxyoctanoate
CID 562206
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
4-phenylmethoxybutane-1-sulfonate
CID 59763065
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one (CID 11847395) is 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one is O=C(CCCCOCc1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one?
The InChIKey is YOCVGKMXXSIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c20-18(16-24(21,22)19-12-5-2-6-13-19)11-7-8-14-23-15-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2.
What are the key properties of 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one?
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one has a molecular weight of 346.45 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one is sourced from PubChem (CID 11847395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).