12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate

C26H38O6S2 — CID 15856288

IUPAC12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38O6S2/c1-23-13-17-25(18-14-23)33(27,28)31-21-11-9-7-5-3-4-6-8-10-12-22-32-34(29,30)26-19-15-24(2)16-20-26/h13-20H,3-12,21-22H2,1-2H3
InChIKeyDXJUQEKDEBWDSA-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.32
Rot. Bonds17

About 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate

12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate (PubChem CID 15856288) has the molecular formula C26H38O6S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate
PubChem CID15856288
Molecular FormulaC26H38O6S2
Molecular Weight510.72 g/mol
Exact Mass510.21
IUPAC Name12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38O6S2/c1-23-13-17-25(18-14-23)33(27,28)31-21-11-9-7-5-3-4-6-8-10-12-22-32-34(29,30)26-19-15-24(2)16-20-26/h13-20H,3-12,21-22H2,1-2H3
InChIKeyDXJUQEKDEBWDSA-UHFFFAOYSA-N
XLogP6.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.32
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 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate?
The IUPAC name of 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate (CID 15856288) is 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate?
The canonical SMILES for 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate?
The InChIKey is DXJUQEKDEBWDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6S2/c1-23-13-17-25(18-14-23)33(27,28)31-21-11-9-7-5-3-4-6-8-10-12-22-32-34(29,30)26-19-15-24(2)16-20-26/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate?
12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate has a molecular weight of 510.72 g/mol, XLogP of 6.32, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylphenyl)sulfonyloxydodecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15856288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).