2-(benzenesulfonyl)-2-pentoxyhexan-3-one

C17H26O4S — CID 174762211

IUPAC2-(benzenesulfonyl)-2-pentoxyhexan-3-one
SMILESCCCCCOC(C)(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-4-6-10-14-21-17(3,16(18)11-5-2)22(19,20)15-12-8-7-9-13-15/h7-9,12-13H,4-6,10-11,14H2,1-3H3
InChIKeyWIWBYYJWUGOXMV-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.75
Rot. Bonds10

About 2-(benzenesulfonyl)-2-pentoxyhexan-3-one

2-(benzenesulfonyl)-2-pentoxyhexan-3-one (PubChem CID 174762211) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-pentoxyhexan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-pentoxyhexan-3-one
PubChem CID174762211
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name2-(benzenesulfonyl)-2-pentoxyhexan-3-one
SMILESCCCCCOC(C)(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-4-6-10-14-21-17(3,16(18)11-5-2)22(19,20)15-12-8-7-9-13-15/h7-9,12-13H,4-6,10-11,14H2,1-3H3
InChIKeyWIWBYYJWUGOXMV-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-2-pentoxyhexan-3-one (CID 174762211) is 2-(benzenesulfonyl)-2-pentoxyhexan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-pentoxyhexan-3-one is CCCCCOC(C)(C(=O)CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The InChIKey is WIWBYYJWUGOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-6-10-14-21-17(3,16(18)11-5-2)22(19,20)15-12-8-7-9-13-15/h7-9,12-13H,4-6,10-11,14H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-2-pentoxyhexan-3-one?
2-(benzenesulfonyl)-2-pentoxyhexan-3-one has a molecular weight of 326.46 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-pentoxyhexan-3-one is sourced from PubChem (CID 174762211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).