1-(benzenesulfonyl)-7-hydroxyheptan-2-one

C13H18O4S — CID 13164096

IUPAC1-(benzenesulfonyl)-7-hydroxyheptan-2-one
SMILESO=C(CCCCCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c14-10-6-2-3-7-12(15)11-18(16,17)13-8-4-1-5-9-13/h1,4-5,8-9,14H,2-3,6-7,10-11H2
InChIKeyXZMVAKKQJWUMIU-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.58
Rot. Bonds8

About 1-(benzenesulfonyl)-7-hydroxyheptan-2-one

1-(benzenesulfonyl)-7-hydroxyheptan-2-one (PubChem CID 13164096) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-hydroxyheptan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-hydroxyheptan-2-one
PubChem CID13164096
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-(benzenesulfonyl)-7-hydroxyheptan-2-one
SMILESO=C(CCCCCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c14-10-6-2-3-7-12(15)11-18(16,17)13-8-4-1-5-9-13/h1,4-5,8-9,14H,2-3,6-7,10-11H2
InChIKeyXZMVAKKQJWUMIU-UHFFFAOYSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.58
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)-7-hydroxyheptan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-7-hydroxyheptan-2-one (CID 13164096) is 1-(benzenesulfonyl)-7-hydroxyheptan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-7-hydroxyheptan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-7-hydroxyheptan-2-one is O=C(CCCCCO)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-7-hydroxyheptan-2-one?
The InChIKey is XZMVAKKQJWUMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-10-6-2-3-7-12(15)11-18(16,17)13-8-4-1-5-9-13/h1,4-5,8-9,14H,2-3,6-7,10-11H2.
What are the key properties of 1-(benzenesulfonyl)-7-hydroxyheptan-2-one?
1-(benzenesulfonyl)-7-hydroxyheptan-2-one has a molecular weight of 270.35 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-hydroxyheptan-2-one is sourced from PubChem (CID 13164096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).