methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate

C26H36O8S2 — CID 11092765

IUPACmethyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
SMILESCOC(=O)CCCCCCCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36O8S2/c1-21-12-16-24(17-13-21)35(28,29)33-20-23(10-8-6-4-5-7-9-11-26(27)32-3)34-36(30,31)25-18-14-22(2)15-19-25/h12-19,23H,4-11,20H2,1-3H3
InChIKeyNPWXGVZXOSSJKH-UHFFFAOYSA-N
MW540.70 g/mol
LogP5.08
Rot. Bonds16

About methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate

methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate (PubChem CID 11092765) has the molecular formula C26H36O8S2 and a molecular weight of 540.70 g/mol. Its IUPAC name is methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate.

Molecular Properties

Compound Namemethyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
PubChem CID11092765
Molecular FormulaC26H36O8S2
Molecular Weight540.70 g/mol
Exact Mass540.19
IUPAC Namemethyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
SMILESCOC(=O)CCCCCCCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36O8S2/c1-21-12-16-24(17-13-21)35(28,29)33-20-23(10-8-6-4-5-7-9-11-26(27)32-3)34-36(30,31)25-18-14-22(2)15-19-25/h12-19,23H,4-11,20H2,1-3H3
InChIKeyNPWXGVZXOSSJKH-UHFFFAOYSA-N
XLogP5.08
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
CID 54035501
bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
CID 168798831
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765

Frequently Asked Questions

What is the IUPAC name of methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate?
The IUPAC name of methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate (CID 11092765) is methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate.
What is the SMILES notation for methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate?
The canonical SMILES for methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate is COC(=O)CCCCCCCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate?
The InChIKey is NPWXGVZXOSSJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8S2/c1-21-12-16-24(17-13-21)35(28,29)33-20-23(10-8-6-4-5-7-9-11-26(27)32-3)34-36(30,31)25-18-14-22(2)15-19-25/h12-19,23H,4-11,20H2,1-3H3.
What are the key properties of methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate?
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate has a molecular weight of 540.70 g/mol, XLogP of 5.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate is sourced from PubChem (CID 11092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).