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

C12H16O4S — CID 13164094

IUPAC1-(benzenesulfonyl)-6-hydroxyhexan-2-one
SMILESO=C(CCCCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-9-5-4-6-11(14)10-17(15,16)12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2
InChIKeyJOLZVPWLHLHVLN-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.19
Rot. Bonds7

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

1-(benzenesulfonyl)-6-hydroxyhexan-2-one (PubChem CID 13164094) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-hydroxyhexan-2-one
PubChem CID13164094
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1-(benzenesulfonyl)-6-hydroxyhexan-2-one
SMILESO=C(CCCCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-9-5-4-6-11(14)10-17(15,16)12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2
InChIKeyJOLZVPWLHLHVLN-UHFFFAOYSA-N
XLogP1.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(benzenesulfonyl)-6-hydroxyhexan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-6-hydroxyhexan-2-one (CID 13164094) is 1-(benzenesulfonyl)-6-hydroxyhexan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-6-hydroxyhexan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-6-hydroxyhexan-2-one is O=C(CCCCO)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-hydroxyhexan-2-one?
The InChIKey is JOLZVPWLHLHVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-9-5-4-6-11(14)10-17(15,16)12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2.
What are the key properties of 1-(benzenesulfonyl)-6-hydroxyhexan-2-one?
1-(benzenesulfonyl)-6-hydroxyhexan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-hydroxyhexan-2-one is sourced from PubChem (CID 13164094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).