6-(benzenesulfonyl)-1-hydroxytridecan-5-one

C19H30O4S — CID 13164095

IUPAC6-(benzenesulfonyl)-1-hydroxytridecan-5-one
SMILESCCCCCCCC(C(=O)CCCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-9-15-19(18(21)14-10-11-16-20)24(22,23)17-12-7-6-8-13-17/h6-8,12-13,19-20H,2-5,9-11,14-16H2,1H3
InChIKeyDIUREJZAMQXUIK-UHFFFAOYSA-N
MW354.51 g/mol
LogP3.92
Rot. Bonds13

About 6-(benzenesulfonyl)-1-hydroxytridecan-5-one

6-(benzenesulfonyl)-1-hydroxytridecan-5-one (PubChem CID 13164095) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-1-hydroxytridecan-5-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-1-hydroxytridecan-5-one
PubChem CID13164095
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name6-(benzenesulfonyl)-1-hydroxytridecan-5-one
SMILESCCCCCCCC(C(=O)CCCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-9-15-19(18(21)14-10-11-16-20)24(22,23)17-12-7-6-8-13-17/h6-8,12-13,19-20H,2-5,9-11,14-16H2,1H3
InChIKeyDIUREJZAMQXUIK-UHFFFAOYSA-N
XLogP3.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.92
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 6-(benzenesulfonyl)-1-hydroxytridecan-5-one?
The IUPAC name of 6-(benzenesulfonyl)-1-hydroxytridecan-5-one (CID 13164095) is 6-(benzenesulfonyl)-1-hydroxytridecan-5-one.
What is the SMILES notation for 6-(benzenesulfonyl)-1-hydroxytridecan-5-one?
The canonical SMILES for 6-(benzenesulfonyl)-1-hydroxytridecan-5-one is CCCCCCCC(C(=O)CCCCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-1-hydroxytridecan-5-one?
The InChIKey is DIUREJZAMQXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-2-3-4-5-9-15-19(18(21)14-10-11-16-20)24(22,23)17-12-7-6-8-13-17/h6-8,12-13,19-20H,2-5,9-11,14-16H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-1-hydroxytridecan-5-one?
6-(benzenesulfonyl)-1-hydroxytridecan-5-one has a molecular weight of 354.51 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-1-hydroxytridecan-5-one is sourced from PubChem (CID 13164095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).