5-(benzenesulfonyl)-2-hydroxydecan-4-one

C16H24O4S — CID 13164093

IUPAC5-(benzenesulfonyl)-2-hydroxydecan-4-one
SMILESCCCCCC(C(=O)CC(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-4-6-11-16(15(18)12-13(2)17)21(19,20)14-9-7-5-8-10-14/h5,7-10,13,16-17H,3-4,6,11-12H2,1-2H3
InChIKeyQBQVLOMLCUDTMK-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.75
Rot. Bonds9

About 5-(benzenesulfonyl)-2-hydroxydecan-4-one

5-(benzenesulfonyl)-2-hydroxydecan-4-one (PubChem CID 13164093) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-hydroxydecan-4-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-hydroxydecan-4-one
PubChem CID13164093
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name5-(benzenesulfonyl)-2-hydroxydecan-4-one
SMILESCCCCCC(C(=O)CC(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-4-6-11-16(15(18)12-13(2)17)21(19,20)14-9-7-5-8-10-14/h5,7-10,13,16-17H,3-4,6,11-12H2,1-2H3
InChIKeyQBQVLOMLCUDTMK-UHFFFAOYSA-N
XLogP2.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.75
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 5-(benzenesulfonyl)-2-hydroxydecan-4-one?
The IUPAC name of 5-(benzenesulfonyl)-2-hydroxydecan-4-one (CID 13164093) is 5-(benzenesulfonyl)-2-hydroxydecan-4-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-hydroxydecan-4-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-hydroxydecan-4-one is CCCCCC(C(=O)CC(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-hydroxydecan-4-one?
The InChIKey is QBQVLOMLCUDTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-4-6-11-16(15(18)12-13(2)17)21(19,20)14-9-7-5-8-10-14/h5,7-10,13,16-17H,3-4,6,11-12H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-2-hydroxydecan-4-one?
5-(benzenesulfonyl)-2-hydroxydecan-4-one has a molecular weight of 312.43 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-hydroxydecan-4-one is sourced from PubChem (CID 13164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).