6-phenylmethoxyhexyl 4-methylbenzenesulfonate

C20H26O4S — CID 15525438

IUPAC6-phenylmethoxyhexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O4S/c1-18-11-13-20(14-12-18)25(21,22)24-16-8-3-2-7-15-23-17-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyVVUMHKDBEGSVMR-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.48
Rot. Bonds11

About 6-phenylmethoxyhexyl 4-methylbenzenesulfonate

6-phenylmethoxyhexyl 4-methylbenzenesulfonate (PubChem CID 15525438) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 6-phenylmethoxyhexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-phenylmethoxyhexyl 4-methylbenzenesulfonate
PubChem CID15525438
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name6-phenylmethoxyhexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O4S/c1-18-11-13-20(14-12-18)25(21,22)24-16-8-3-2-7-15-23-17-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyVVUMHKDBEGSVMR-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.48
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 6-phenylmethoxyhexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-phenylmethoxyhexyl 4-methylbenzenesulfonate (CID 15525438) is 6-phenylmethoxyhexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-phenylmethoxyhexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-phenylmethoxyhexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCOCc2ccccc2)cc1.
What is the InChIKey of 6-phenylmethoxyhexyl 4-methylbenzenesulfonate?
The InChIKey is VVUMHKDBEGSVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-18-11-13-20(14-12-18)25(21,22)24-16-8-3-2-7-15-23-17-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,15-17H2,1H3.
What are the key properties of 6-phenylmethoxyhexyl 4-methylbenzenesulfonate?
6-phenylmethoxyhexyl 4-methylbenzenesulfonate has a molecular weight of 362.49 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxyhexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15525438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).