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

C17H26O4S — CID 174762168

IUPAC1-(benzenesulfonyl)-2-pentoxyhexan-3-one
SMILESCCCCCOC(CS(=O)(=O)c1ccccc1)C(=O)CCC
InChIInChI=1S/C17H26O4S/c1-3-5-9-13-21-17(16(18)10-4-2)14-22(19,20)15-11-7-6-8-12-15/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3
InChIKeyBJGFEVBWRBURRE-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.40
Rot. Bonds11

About 1-(benzenesulfonyl)-2-pentoxyhexan-3-one

1-(benzenesulfonyl)-2-pentoxyhexan-3-one (PubChem CID 174762168) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-pentoxyhexan-3-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-pentoxyhexan-3-one
PubChem CID174762168
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name1-(benzenesulfonyl)-2-pentoxyhexan-3-one
SMILESCCCCCOC(CS(=O)(=O)c1ccccc1)C(=O)CCC
InChIInChI=1S/C17H26O4S/c1-3-5-9-13-21-17(16(18)10-4-2)14-22(19,20)15-11-7-6-8-12-15/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3
InChIKeyBJGFEVBWRBURRE-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.40
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 1-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The IUPAC name of 1-(benzenesulfonyl)-2-pentoxyhexan-3-one (CID 174762168) is 1-(benzenesulfonyl)-2-pentoxyhexan-3-one.
What is the SMILES notation for 1-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The canonical SMILES for 1-(benzenesulfonyl)-2-pentoxyhexan-3-one is CCCCCOC(CS(=O)(=O)c1ccccc1)C(=O)CCC.
What is the InChIKey of 1-(benzenesulfonyl)-2-pentoxyhexan-3-one?
The InChIKey is BJGFEVBWRBURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-3-5-9-13-21-17(16(18)10-4-2)14-22(19,20)15-11-7-6-8-12-15/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-pentoxyhexan-3-one?
1-(benzenesulfonyl)-2-pentoxyhexan-3-one has a molecular weight of 326.46 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-pentoxyhexan-3-one is sourced from PubChem (CID 174762168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).