8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate

C22H30O6S2 — CID 11775401

IUPAC8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30O6S2/c1-19-9-13-21(14-10-19)29(23,24)27-17-7-5-3-4-6-8-18-28-30(25,26)22-15-11-20(2)12-16-22/h9-16H,3-8,17-18H2,1-2H3
InChIKeyFAFNXRLZZFYLEX-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.75
Rot. Bonds13

About 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate

8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate (PubChem CID 11775401) has the molecular formula C22H30O6S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate
PubChem CID11775401
Molecular FormulaC22H30O6S2
Molecular Weight454.61 g/mol
Exact Mass454.15
IUPAC Name8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30O6S2/c1-19-9-13-21(14-10-19)29(23,24)27-17-7-5-3-4-6-8-18-28-30(25,26)22-15-11-20(2)12-16-22/h9-16H,3-8,17-18H2,1-2H3
InChIKeyFAFNXRLZZFYLEX-UHFFFAOYSA-N
XLogP4.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate?
The IUPAC name of 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate (CID 11775401) is 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate?
The InChIKey is FAFNXRLZZFYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S2/c1-19-9-13-21(14-10-19)29(23,24)27-17-7-5-3-4-6-8-18-28-30(25,26)22-15-11-20(2)12-16-22/h9-16H,3-8,17-18H2,1-2H3.
What are the key properties of 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate?
8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate has a molecular weight of 454.61 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyloxyoctyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11775401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).