[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate

C23H28O4S — CID 162413922

IUPAC[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](CCC(=O)CCCCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-3-20(21-9-5-4-6-10-21)14-15-22(24)11-7-8-18-27-28(25,26)23-16-12-19(2)13-17-23/h3-6,9-10,12-13,16-17,20H,1,7-8,11,14-15,18H2,2H3/t20-/m1/s1
InChIKeyITRNOYXYQBMAMX-HXUWFJFHSA-N
MW400.54 g/mol
LogP5.19
Rot. Bonds12

About [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate

[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate (PubChem CID 162413922) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate
PubChem CID162413922
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](CCC(=O)CCCCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-3-20(21-9-5-4-6-10-21)14-15-22(24)11-7-8-18-27-28(25,26)23-16-12-19(2)13-17-23/h3-6,9-10,12-13,16-17,20H,1,7-8,11,14-15,18H2,2H3/t20-/m1/s1
InChIKeyITRNOYXYQBMAMX-HXUWFJFHSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

FL-386
CID 134847
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
3-(4-Sulfophenyl)butyrate
CID 46173017
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
C13-Sulfophenyl alkyl carboxylic acid
CID 139595315
C10-Sulfophenyl alkyl carboxylic acid
CID 139595563
4-(7-Methoxy-7-oxoheptan-2-yl)benzene-1-sulfonic acid
CID 100942737
6-(4-Sulfophenyl)decanoic acid
CID 133052796
diMe-SPA6DC
CID 137628339
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate
CID 168720281

Frequently Asked Questions

What is the IUPAC name of [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate (CID 162413922) is [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate is C=C[C@H](CCC(=O)CCCCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate?
The InChIKey is ITRNOYXYQBMAMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28O4S/c1-3-20(21-9-5-4-6-10-21)14-15-22(24)11-7-8-18-27-28(25,26)23-16-12-19(2)13-17-23/h3-6,9-10,12-13,16-17,20H,1,7-8,11,14-15,18H2,2H3/t20-/m1/s1.
What are the key properties of [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate?
[(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate has a molecular weight of 400.54 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-5-oxo-8-phenyldec-9-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162413922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).