7-(benzenesulfonyl)-1-hydroxytetradecan-6-one

C20H32O4S — CID 13164097

IUPAC7-(benzenesulfonyl)-1-hydroxytetradecan-6-one
SMILESCCCCCCCC(C(=O)CCCCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-2-3-4-5-11-16-20(19(22)15-10-7-12-17-21)25(23,24)18-13-8-6-9-14-18/h6,8-9,13-14,20-21H,2-5,7,10-12,15-17H2,1H3
InChIKeyZULJOASNRIIFRO-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.31
Rot. Bonds14

About 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one

7-(benzenesulfonyl)-1-hydroxytetradecan-6-one (PubChem CID 13164097) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1-hydroxytetradecan-6-one
PubChem CID13164097
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name7-(benzenesulfonyl)-1-hydroxytetradecan-6-one
SMILESCCCCCCCC(C(=O)CCCCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-2-3-4-5-11-16-20(19(22)15-10-7-12-17-21)25(23,24)18-13-8-6-9-14-18/h6,8-9,13-14,20-21H,2-5,7,10-12,15-17H2,1H3
InChIKeyZULJOASNRIIFRO-UHFFFAOYSA-N
XLogP4.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.31
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 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one?
The IUPAC name of 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one (CID 13164097) is 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one.
What is the SMILES notation for 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one?
The canonical SMILES for 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one is CCCCCCCC(C(=O)CCCCCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one?
The InChIKey is ZULJOASNRIIFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-2-3-4-5-11-16-20(19(22)15-10-7-12-17-21)25(23,24)18-13-8-6-9-14-18/h6,8-9,13-14,20-21H,2-5,7,10-12,15-17H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one?
7-(benzenesulfonyl)-1-hydroxytetradecan-6-one has a molecular weight of 368.54 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1-hydroxytetradecan-6-one is sourced from PubChem (CID 13164097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).