14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate

C38H62O6S2 — CID 169082831

IUPAC14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCC(CCC(CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H62O6S2/c1-5-7-9-11-13-15-17-19-21-35(43-45(39,40)37-29-23-33(3)24-30-37)27-28-36(22-20-18-16-14-12-10-8-6-2)44-46(41,42)38-31-25-34(4)26-32-38/h23-26,29-32,35-36H,5-22,27-28H2,1-4H3
InChIKeyUKVAGSBYRSKIKA-UHFFFAOYSA-N
MW679.04 g/mol
LogP10.99
Rot. Bonds27

About 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate

14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate (PubChem CID 169082831) has the molecular formula C38H62O6S2 and a molecular weight of 679.04 g/mol. Its IUPAC name is 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
PubChem CID169082831
Molecular FormulaC38H62O6S2
Molecular Weight679.04 g/mol
Exact Mass678.40
IUPAC Name14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCC(CCC(CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H62O6S2/c1-5-7-9-11-13-15-17-19-21-35(43-45(39,40)37-29-23-33(3)24-30-37)27-28-36(22-20-18-16-14-12-10-8-6-2)44-46(41,42)38-31-25-34(4)26-32-38/h23-26,29-32,35-36H,5-22,27-28H2,1-4H3
InChIKeyUKVAGSBYRSKIKA-UHFFFAOYSA-N
XLogP10.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate 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

decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
decan-5-yl benzenesulfonate
CID 174435902
bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
CID 168798831
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
CID 158715542
CID 158715542
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate?
The IUPAC name of 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate (CID 169082831) is 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate?
The canonical SMILES for 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate is CCCCCCCCCCC(CCC(CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate?
The InChIKey is UKVAGSBYRSKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O6S2/c1-5-7-9-11-13-15-17-19-21-35(43-45(39,40)37-29-23-33(3)24-30-37)27-28-36(22-20-18-16-14-12-10-8-6-2)44-46(41,42)38-31-25-34(4)26-32-38/h23-26,29-32,35-36H,5-22,27-28H2,1-4H3.
What are the key properties of 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate?
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate has a molecular weight of 679.04 g/mol, XLogP of 10.99, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 169082831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).