(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate

C21H28O4S — CID 14050796

IUPAC(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(C)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-18(14-16-24-17-20-8-4-3-5-9-20)7-6-15-25-26(22,23)21-12-10-19(2)11-13-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3
InChIKeyVTYGVXADODHKOL-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.72
Rot. Bonds11

About (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate

(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate (PubChem CID 14050796) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate
PubChem CID14050796
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(C)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-18(14-16-24-17-20-8-4-3-5-9-20)7-6-15-25-26(22,23)21-12-10-19(2)11-13-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3
InChIKeyVTYGVXADODHKOL-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate (CID 14050796) is (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(C)CCOCc2ccccc2)cc1.
What is the InChIKey of (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate?
The InChIKey is VTYGVXADODHKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-18(14-16-24-17-20-8-4-3-5-9-20)7-6-15-25-26(22,23)21-12-10-19(2)11-13-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3.
What are the key properties of (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate?
(4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate has a molecular weight of 376.52 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-phenylmethoxyhexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).