[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate

C24H26O4S — CID 11165777

IUPAC[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H26O4S/c1-18-9-12-21(13-10-18)29(25,26)28-16-15-22(20-7-5-4-6-8-20)23-17-19(2)11-14-24(23)27-3/h4-14,17,22H,15-16H2,1-3H3
InChIKeyXFMJXASCGLTHSN-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.24
Rot. Bonds8

About [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate

[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 11165777) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID11165777
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H26O4S/c1-18-9-12-21(13-10-18)29(25,26)28-16-15-22(20-7-5-4-6-8-20)23-17-19(2)11-14-24(23)27-3/h4-14,17,22H,15-16H2,1-3H3
InChIKeyXFMJXASCGLTHSN-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate (CID 11165777) is [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate is COc1ccc(C)cc1C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is XFMJXASCGLTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c1-18-9-12-21(13-10-18)29(25,26)28-16-15-22(20-7-5-4-6-8-20)23-17-19(2)11-14-24(23)27-3/h4-14,17,22H,15-16H2,1-3H3.
What are the key properties of [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate?
[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 410.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11165777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).