1-(benzenesulfonyl)-1-pentoxypentan-2-one

C16H24O4S — CID 174762213

IUPAC1-(benzenesulfonyl)-1-pentoxypentan-2-one
SMILESCCCCCOC(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-5-9-13-20-16(15(17)10-4-2)21(18,19)14-11-7-6-8-12-14/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3
InChIKeyHQIMQAKTSJHQSZ-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.36
Rot. Bonds10

About 1-(benzenesulfonyl)-1-pentoxypentan-2-one

1-(benzenesulfonyl)-1-pentoxypentan-2-one (PubChem CID 174762213) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-pentoxypentan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-pentoxypentan-2-one
PubChem CID174762213
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name1-(benzenesulfonyl)-1-pentoxypentan-2-one
SMILESCCCCCOC(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-5-9-13-20-16(15(17)10-4-2)21(18,19)14-11-7-6-8-12-14/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3
InChIKeyHQIMQAKTSJHQSZ-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.36
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)-1-pentoxypentan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-pentoxypentan-2-one (CID 174762213) is 1-(benzenesulfonyl)-1-pentoxypentan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-pentoxypentan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-pentoxypentan-2-one is CCCCCOC(C(=O)CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-pentoxypentan-2-one?
The InChIKey is HQIMQAKTSJHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-5-9-13-20-16(15(17)10-4-2)21(18,19)14-11-7-6-8-12-14/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-1-pentoxypentan-2-one?
1-(benzenesulfonyl)-1-pentoxypentan-2-one has a molecular weight of 312.43 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-pentoxypentan-2-one is sourced from PubChem (CID 174762213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).