3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one

C19H28O6S — CID 15062010

IUPAC3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one
SMILESO=C(CCCCO)C(CCOC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O6S/c20-13-6-4-10-17(21)18(12-15-25-19-11-5-7-14-24-19)26(22,23)16-8-2-1-3-9-16/h1-3,8-9,18-20H,4-7,10-15H2
InChIKeyNUKYZCGVFLIUMN-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.49
Rot. Bonds11

About 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one

3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one (PubChem CID 15062010) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one
PubChem CID15062010
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one
SMILESO=C(CCCCO)C(CCOC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O6S/c20-13-6-4-10-17(21)18(12-15-25-19-11-5-7-14-24-19)26(22,23)16-8-2-1-3-9-16/h1-3,8-9,18-20H,4-7,10-15H2
InChIKeyNUKYZCGVFLIUMN-UHFFFAOYSA-N
XLogP2.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one
CID 134935162
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
4-(Benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
CID 14937423
(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol
CID 10958764
3-(Benzenesulfonyl)-6-(oxan-2-yloxy)hexan-2-ol
CID 13700492
[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate
CID 101103914
[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate
CID 101103917
(2S,4S,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
CID 101688278
(2R,4R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
CID 101688279

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one?
The IUPAC name of 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one (CID 15062010) is 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one is O=C(CCCCO)C(CCOC1CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one?
The InChIKey is NUKYZCGVFLIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S/c20-13-6-4-10-17(21)18(12-15-25-19-11-5-7-14-24-19)26(22,23)16-8-2-1-3-9-16/h1-3,8-9,18-20H,4-7,10-15H2.
What are the key properties of 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one?
3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one has a molecular weight of 384.49 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one is sourced from PubChem (CID 15062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).