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

C17H26O4S — CID 13164091

IUPAC4-(benzenesulfonyl)-1-hydroxyundecan-3-one
SMILESCCCCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-2-3-4-5-9-12-17(16(19)13-14-18)22(20,21)15-10-7-6-8-11-15/h6-8,10-11,17-18H,2-5,9,12-14H2,1H3
InChIKeyVTGSNBXFOVBOBA-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.14
Rot. Bonds11

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

4-(benzenesulfonyl)-1-hydroxyundecan-3-one (PubChem CID 13164091) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-hydroxyundecan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-hydroxyundecan-3-one
PubChem CID13164091
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name4-(benzenesulfonyl)-1-hydroxyundecan-3-one
SMILESCCCCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-2-3-4-5-9-12-17(16(19)13-14-18)22(20,21)15-10-7-6-8-11-15/h6-8,10-11,17-18H,2-5,9,12-14H2,1H3
InChIKeyVTGSNBXFOVBOBA-UHFFFAOYSA-N
XLogP3.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.14
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-hydroxyundecan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-1-hydroxyundecan-3-one (CID 13164091) is 4-(benzenesulfonyl)-1-hydroxyundecan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-hydroxyundecan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-hydroxyundecan-3-one is CCCCCCCC(C(=O)CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-hydroxyundecan-3-one?
The InChIKey is VTGSNBXFOVBOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-2-3-4-5-9-12-17(16(19)13-14-18)22(20,21)15-10-7-6-8-11-15/h6-8,10-11,17-18H,2-5,9,12-14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-hydroxyundecan-3-one?
4-(benzenesulfonyl)-1-hydroxyundecan-3-one has a molecular weight of 326.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-hydroxyundecan-3-one is sourced from PubChem (CID 13164091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).