methyl 8-(benzenesulfonyl)-11-oxododecanoate

C19H28O5S — CID 134907364

IUPACmethyl 8-(benzenesulfonyl)-11-oxododecanoate
SMILESCOC(=O)CCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O5S/c1-16(20)14-15-18(12-6-3-4-9-13-19(21)24-2)25(22,23)17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,9,12-15H2,1-2H3
InChIKeyNBPDLECSVRAACQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.71
Rot. Bonds12

About methyl 8-(benzenesulfonyl)-11-oxododecanoate

methyl 8-(benzenesulfonyl)-11-oxododecanoate (PubChem CID 134907364) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl 8-(benzenesulfonyl)-11-oxododecanoate.

Molecular Properties

Compound Namemethyl 8-(benzenesulfonyl)-11-oxododecanoate
PubChem CID134907364
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl 8-(benzenesulfonyl)-11-oxododecanoate
SMILESCOC(=O)CCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O5S/c1-16(20)14-15-18(12-6-3-4-9-13-19(21)24-2)25(22,23)17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,9,12-15H2,1-2H3
InChIKeyNBPDLECSVRAACQ-UHFFFAOYSA-N
XLogP3.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.71
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

11-(Phenylthio)undecanoic acid
CID 4109674
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
3-(Benzenesulfonyl)-1,1,1-trifluorodecan-2-one
CID 12159891
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 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
2-Phenylsulfanyldecanoic acid
CID 12475805

Frequently Asked Questions

What is the IUPAC name of methyl 8-(benzenesulfonyl)-11-oxododecanoate?
The IUPAC name of methyl 8-(benzenesulfonyl)-11-oxododecanoate (CID 134907364) is methyl 8-(benzenesulfonyl)-11-oxododecanoate.
What is the SMILES notation for methyl 8-(benzenesulfonyl)-11-oxododecanoate?
The canonical SMILES for methyl 8-(benzenesulfonyl)-11-oxododecanoate is COC(=O)CCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 8-(benzenesulfonyl)-11-oxododecanoate?
The InChIKey is NBPDLECSVRAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-16(20)14-15-18(12-6-3-4-9-13-19(21)24-2)25(22,23)17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,9,12-15H2,1-2H3.
What are the key properties of methyl 8-(benzenesulfonyl)-11-oxododecanoate?
methyl 8-(benzenesulfonyl)-11-oxododecanoate has a molecular weight of 368.50 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(benzenesulfonyl)-11-oxododecanoate is sourced from PubChem (CID 134907364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).