[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate

C32H52Br2O7S — CID 54035501

IUPAC[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
SMILESCc1ccc(S(=O)(=O)OCC(COC(=O)CCCCCCCCCCBr)OC(=O)CCCCCCCCCCBr)cc1
InChIInChI=1S/C32H52Br2O7S/c1-28-20-22-30(23-21-28)42(37,38)40-27-29(41-32(36)19-15-11-7-3-5-9-13-17-25-34)26-39-31(35)18-14-10-6-2-4-8-12-16-24-33/h20-23,29H,2-19,24-27H2,1H3
InChIKeyLIQVYIRZFKBWRN-UHFFFAOYSA-N
MW740.64 g/mol
LogP8.97
Rot. Bonds27

About [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate

[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate (PubChem CID 54035501) has the molecular formula C32H52Br2O7S and a molecular weight of 740.64 g/mol. Its IUPAC name is [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate.

Molecular Properties

Compound Name[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
PubChem CID54035501
Molecular FormulaC32H52Br2O7S
Molecular Weight740.64 g/mol
Exact Mass738.18
IUPAC Name[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
SMILESCc1ccc(S(=O)(=O)OCC(COC(=O)CCCCCCCCCCBr)OC(=O)CCCCCCCCCCBr)cc1
InChIInChI=1S/C32H52Br2O7S/c1-28-20-22-30(23-21-28)42(37,38)40-27-29(41-32(36)19-15-11-7-3-5-9-13-17-25-34)26-39-31(35)18-14-10-6-2-4-8-12-16-24-33/h20-23,29H,2-19,24-27H2,1H3
InChIKeyLIQVYIRZFKBWRN-UHFFFAOYSA-N
XLogP8.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.64
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
CID 86584292
2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate
CID 59738908
[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
CID 10818849
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522
[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] icosanoate
CID 131771687
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] nonadecanoate
CID 56938020
[(2S)-1-henicosanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808912
2,3-di(tetradecanoyloxy)propyl henicosanoate
CID 138168730
2,3-di(henicosanoyloxy)propyl hentriacontanoate
CID 165319253
[(2S)-1-icosanoyloxy-3-tetradecanoyloxypropan-2-yl] henicosanoate
CID 131808775

Frequently Asked Questions

What is the IUPAC name of [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate?
The IUPAC name of [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate (CID 54035501) is [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate.
What is the SMILES notation for [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate?
The canonical SMILES for [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate is Cc1ccc(S(=O)(=O)OCC(COC(=O)CCCCCCCCCCBr)OC(=O)CCCCCCCCCCBr)cc1.
What is the InChIKey of [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate?
The InChIKey is LIQVYIRZFKBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52Br2O7S/c1-28-20-22-30(23-21-28)42(37,38)40-27-29(41-32(36)19-15-11-7-3-5-9-13-17-25-34)26-39-31(35)18-14-10-6-2-4-8-12-16-24-33/h20-23,29H,2-19,24-27H2,1H3.
What are the key properties of [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate?
[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate has a molecular weight of 740.64 g/mol, XLogP of 8.97, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate is sourced from PubChem (CID 54035501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).