4-(benzenesulfonyl)-1-hydroxynonan-3-one

C15H22O4S — CID 13164090

IUPAC4-(benzenesulfonyl)-1-hydroxynonan-3-one
SMILESCCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-2-3-5-10-15(14(17)11-12-16)20(18,19)13-8-6-4-7-9-13/h4,6-9,15-16H,2-3,5,10-12H2,1H3
InChIKeyXSZPKHHNXQSXRB-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.36
Rot. Bonds9

About 4-(benzenesulfonyl)-1-hydroxynonan-3-one

4-(benzenesulfonyl)-1-hydroxynonan-3-one (PubChem CID 13164090) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-hydroxynonan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-hydroxynonan-3-one
PubChem CID13164090
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name4-(benzenesulfonyl)-1-hydroxynonan-3-one
SMILESCCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-2-3-5-10-15(14(17)11-12-16)20(18,19)13-8-6-4-7-9-13/h4,6-9,15-16H,2-3,5,10-12H2,1H3
InChIKeyXSZPKHHNXQSXRB-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.36
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 4-(benzenesulfonyl)-1-hydroxynonan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-1-hydroxynonan-3-one (CID 13164090) is 4-(benzenesulfonyl)-1-hydroxynonan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-hydroxynonan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-hydroxynonan-3-one is CCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-hydroxynonan-3-one?
The InChIKey is XSZPKHHNXQSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-2-3-5-10-15(14(17)11-12-16)20(18,19)13-8-6-4-7-9-13/h4,6-9,15-16H,2-3,5,10-12H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-hydroxynonan-3-one?
4-(benzenesulfonyl)-1-hydroxynonan-3-one has a molecular weight of 298.40 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-hydroxynonan-3-one is sourced from PubChem (CID 13164090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).