methyl 7-(benzenesulfonyl)-10-oxoundecanoate

C18H26O5S — CID 134907441

IUPACmethyl 7-(benzenesulfonyl)-10-oxoundecanoate
SMILESCOC(=O)CCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-15(19)13-14-17(11-7-4-8-12-18(20)23-2)24(21,22)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3
InChIKeyIZNCMFDSGQGMEX-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.32
Rot. Bonds11

About methyl 7-(benzenesulfonyl)-10-oxoundecanoate

methyl 7-(benzenesulfonyl)-10-oxoundecanoate (PubChem CID 134907441) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 7-(benzenesulfonyl)-10-oxoundecanoate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonyl)-10-oxoundecanoate
PubChem CID134907441
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Namemethyl 7-(benzenesulfonyl)-10-oxoundecanoate
SMILESCOC(=O)CCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-15(19)13-14-17(11-7-4-8-12-18(20)23-2)24(21,22)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3
InChIKeyIZNCMFDSGQGMEX-UHFFFAOYSA-N
XLogP3.32
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.32
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 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
methyl 7-amino-7-phenylheptanoate
CID 139616773
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 7-oxooctanoate
CID 539108
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonyl)-10-oxoundecanoate?
The IUPAC name of methyl 7-(benzenesulfonyl)-10-oxoundecanoate (CID 134907441) is methyl 7-(benzenesulfonyl)-10-oxoundecanoate.
What is the SMILES notation for methyl 7-(benzenesulfonyl)-10-oxoundecanoate?
The canonical SMILES for methyl 7-(benzenesulfonyl)-10-oxoundecanoate is COC(=O)CCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 7-(benzenesulfonyl)-10-oxoundecanoate?
The InChIKey is IZNCMFDSGQGMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-15(19)13-14-17(11-7-4-8-12-18(20)23-2)24(21,22)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3.
What are the key properties of methyl 7-(benzenesulfonyl)-10-oxoundecanoate?
methyl 7-(benzenesulfonyl)-10-oxoundecanoate has a molecular weight of 354.47 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonyl)-10-oxoundecanoate is sourced from PubChem (CID 134907441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).