methyl 12-(benzenesulfonyl)-15-oxohexadecanoate

C23H36O5S — CID 134907534

IUPACmethyl 12-(benzenesulfonyl)-15-oxohexadecanoate
SMILESCOC(=O)CCCCCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5S/c1-20(24)18-19-22(29(26,27)21-14-11-9-12-15-21)16-10-7-5-3-4-6-8-13-17-23(25)28-2/h9,11-12,14-15,22H,3-8,10,13,16-19H2,1-2H3
InChIKeyGHSPBUIMPIKODZ-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.27
Rot. Bonds16

About methyl 12-(benzenesulfonyl)-15-oxohexadecanoate

methyl 12-(benzenesulfonyl)-15-oxohexadecanoate (PubChem CID 134907534) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is methyl 12-(benzenesulfonyl)-15-oxohexadecanoate.

Molecular Properties

Compound Namemethyl 12-(benzenesulfonyl)-15-oxohexadecanoate
PubChem CID134907534
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Namemethyl 12-(benzenesulfonyl)-15-oxohexadecanoate
SMILESCOC(=O)CCCCCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5S/c1-20(24)18-19-22(29(26,27)21-14-11-9-12-15-21)16-10-7-5-3-4-6-8-13-17-23(25)28-2/h9,11-12,14-15,22H,3-8,10,13,16-19H2,1-2H3
InChIKeyGHSPBUIMPIKODZ-UHFFFAOYSA-N
XLogP5.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
2-Phenylsulfanyldecanoic acid
CID 12475805
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Dodecyllauroylbenzene sulfonate
CID 17933923
Methyl 3-(4-methanesulfonylphenyl)propanoate
CID 70826340

Frequently Asked Questions

What is the IUPAC name of methyl 12-(benzenesulfonyl)-15-oxohexadecanoate?
The IUPAC name of methyl 12-(benzenesulfonyl)-15-oxohexadecanoate (CID 134907534) is methyl 12-(benzenesulfonyl)-15-oxohexadecanoate.
What is the SMILES notation for methyl 12-(benzenesulfonyl)-15-oxohexadecanoate?
The canonical SMILES for methyl 12-(benzenesulfonyl)-15-oxohexadecanoate is COC(=O)CCCCCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 12-(benzenesulfonyl)-15-oxohexadecanoate?
The InChIKey is GHSPBUIMPIKODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-20(24)18-19-22(29(26,27)21-14-11-9-12-15-21)16-10-7-5-3-4-6-8-13-17-23(25)28-2/h9,11-12,14-15,22H,3-8,10,13,16-19H2,1-2H3.
What are the key properties of methyl 12-(benzenesulfonyl)-15-oxohexadecanoate?
methyl 12-(benzenesulfonyl)-15-oxohexadecanoate has a molecular weight of 424.60 g/mol, XLogP of 5.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(benzenesulfonyl)-15-oxohexadecanoate is sourced from PubChem (CID 134907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).