methyl 6-(benzenesulfonyl)-9-oxodecanoate

C17H24O5S — CID 11121367

IUPACmethyl 6-(benzenesulfonyl)-9-oxodecanoate
SMILESCOC(=O)CCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-14(18)12-13-16(10-6-7-11-17(19)22-2)23(20,21)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3
InChIKeyQPXSHFJJUQJKBJ-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.93
Rot. Bonds10

About methyl 6-(benzenesulfonyl)-9-oxodecanoate

methyl 6-(benzenesulfonyl)-9-oxodecanoate (PubChem CID 11121367) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-9-oxodecanoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-9-oxodecanoate
PubChem CID11121367
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl 6-(benzenesulfonyl)-9-oxodecanoate
SMILESCOC(=O)CCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-14(18)12-13-16(10-6-7-11-17(19)22-2)23(20,21)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3
InChIKeyQPXSHFJJUQJKBJ-UHFFFAOYSA-N
XLogP2.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.93
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

methyl 7-(benzenesulfonyl)-10-oxoundecanoate
CID 134907441
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-9-oxodecanoate?
The IUPAC name of methyl 6-(benzenesulfonyl)-9-oxodecanoate (CID 11121367) is methyl 6-(benzenesulfonyl)-9-oxodecanoate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-9-oxodecanoate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-9-oxodecanoate is COC(=O)CCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 6-(benzenesulfonyl)-9-oxodecanoate?
The InChIKey is QPXSHFJJUQJKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-14(18)12-13-16(10-6-7-11-17(19)22-2)23(20,21)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3.
What are the key properties of methyl 6-(benzenesulfonyl)-9-oxodecanoate?
methyl 6-(benzenesulfonyl)-9-oxodecanoate has a molecular weight of 340.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-9-oxodecanoate is sourced from PubChem (CID 11121367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).