16-oxohexadecyl 4-methylbenzenesulfonate

C23H38O4S — CID 21471213

IUPAC16-oxohexadecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCCCCCC=O)cc1
InChIInChI=1S/C23H38O4S/c1-22-16-18-23(19-17-22)28(25,26)27-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-24/h16-20H,2-15,21H2,1H3
InChIKeyHFFXADUCMWGGIL-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.36
Rot. Bonds18

About 16-oxohexadecyl 4-methylbenzenesulfonate

16-oxohexadecyl 4-methylbenzenesulfonate (PubChem CID 21471213) has the molecular formula C23H38O4S and a molecular weight of 410.62 g/mol. Its IUPAC name is 16-oxohexadecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name16-oxohexadecyl 4-methylbenzenesulfonate
PubChem CID21471213
Molecular FormulaC23H38O4S
Molecular Weight410.62 g/mol
Exact Mass410.25
IUPAC Name16-oxohexadecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCCCCCC=O)cc1
InChIInChI=1S/C23H38O4S/c1-22-16-18-23(19-17-22)28(25,26)27-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-24/h16-20H,2-15,21H2,1H3
InChIKeyHFFXADUCMWGGIL-UHFFFAOYSA-N
XLogP6.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484

Frequently Asked Questions

What is the IUPAC name of 16-oxohexadecyl 4-methylbenzenesulfonate?
The IUPAC name of 16-oxohexadecyl 4-methylbenzenesulfonate (CID 21471213) is 16-oxohexadecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 16-oxohexadecyl 4-methylbenzenesulfonate?
The canonical SMILES for 16-oxohexadecyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCCCCCCCC=O)cc1.
What is the InChIKey of 16-oxohexadecyl 4-methylbenzenesulfonate?
The InChIKey is HFFXADUCMWGGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4S/c1-22-16-18-23(19-17-22)28(25,26)27-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-24/h16-20H,2-15,21H2,1H3.
What are the key properties of 16-oxohexadecyl 4-methylbenzenesulfonate?
16-oxohexadecyl 4-methylbenzenesulfonate has a molecular weight of 410.62 g/mol, XLogP of 6.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxohexadecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21471213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).