3-phenylmethoxypropyl 4-methylbenzenesulfonate

C17H20O4S — CID 11151365

IUPAC3-phenylmethoxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-15-8-10-17(11-9-15)22(18,19)21-13-5-12-20-14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3
InChIKeyYGZXNDJSKZOMQS-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.31
Rot. Bonds8

About 3-phenylmethoxypropyl 4-methylbenzenesulfonate

3-phenylmethoxypropyl 4-methylbenzenesulfonate (PubChem CID 11151365) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-phenylmethoxypropyl 4-methylbenzenesulfonate
PubChem CID11151365
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name3-phenylmethoxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-15-8-10-17(11-9-15)22(18,19)21-13-5-12-20-14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3
InChIKeyYGZXNDJSKZOMQS-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.31
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 3-phenylmethoxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-phenylmethoxypropyl 4-methylbenzenesulfonate (CID 11151365) is 3-phenylmethoxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-phenylmethoxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-phenylmethoxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOCc2ccccc2)cc1.
What is the InChIKey of 3-phenylmethoxypropyl 4-methylbenzenesulfonate?
The InChIKey is YGZXNDJSKZOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-15-8-10-17(11-9-15)22(18,19)21-13-5-12-20-14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3.
What are the key properties of 3-phenylmethoxypropyl 4-methylbenzenesulfonate?
3-phenylmethoxypropyl 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11151365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).