3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate

C17H20O4S — CID 640212

IUPAC3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-5-11-17(12-6-14)22(18,19)21-13-3-4-15-7-9-16(20-2)10-8-15/h5-12H,3-4,13H2,1-2H3
InChIKeyNIERMPOKVSQAOE-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.34
Rot. Bonds7

About 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate

3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate (PubChem CID 640212) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
PubChem CID640212
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-5-11-17(12-6-14)22(18,19)21-13-3-4-15-7-9-16(20-2)10-8-15/h5-12H,3-4,13H2,1-2H3
InChIKeyNIERMPOKVSQAOE-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.34
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-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate (CID 640212) is 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate is COc1ccc(CCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The InChIKey is NIERMPOKVSQAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-14-5-11-17(12-6-14)22(18,19)21-13-3-4-15-7-9-16(20-2)10-8-15/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 640212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).