2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

C24H26O9S3 — CID 14169769

IUPAC2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O9S3/c1-18-4-10-22(11-5-18)34(25,26)31-16-21(33-36(29,30)24-14-8-20(3)9-15-24)17-32-35(27,28)23-12-6-19(2)7-13-23/h4-15,21H,16-17H2,1-3H3
InChIKeyLKVLBWWYOFMVLH-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.50
Rot. Bonds11

About 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (PubChem CID 14169769) has the molecular formula C24H26O9S3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
PubChem CID14169769
Molecular FormulaC24H26O9S3
Molecular Weight554.66 g/mol
Exact Mass554.07
IUPAC Name2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O9S3/c1-18-4-10-22(11-5-18)34(25,26)31-16-21(33-36(29,30)24-14-8-20(3)9-15-24)17-32-35(27,28)23-12-6-19(2)7-13-23/h4-15,21H,16-17H2,1-3H3
InChIKeyLKVLBWWYOFMVLH-UHFFFAOYSA-N
XLogP3.50
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (CID 14169769) is 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The InChIKey is LKVLBWWYOFMVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9S3/c1-18-4-10-22(11-5-18)34(25,26)31-16-21(33-36(29,30)24-14-8-20(3)9-15-24)17-32-35(27,28)23-12-6-19(2)7-13-23/h4-15,21H,16-17H2,1-3H3.
What are the key properties of 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate has a molecular weight of 554.66 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14169769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).