4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate

C18H22O4S — CID 15734242

IUPAC4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O4S/c1-14-4-12-18(13-5-14)23(19,20)22-15(2)6-7-16-8-10-17(21-3)11-9-16/h4-5,8-13,15H,6-7H2,1-3H3
InChIKeyUAZVSMAPMRWRFK-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.73
Rot. Bonds7

About 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate

4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate (PubChem CID 15734242) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate
PubChem CID15734242
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O4S/c1-14-4-12-18(13-5-14)23(19,20)22-15(2)6-7-16-8-10-17(21-3)11-9-16/h4-5,8-13,15H,6-7H2,1-3H3
InChIKeyUAZVSMAPMRWRFK-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.73
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 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate (CID 15734242) is 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate is COc1ccc(CCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate?
The InChIKey is UAZVSMAPMRWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-14-4-12-18(13-5-14)23(19,20)22-15(2)6-7-16-8-10-17(21-3)11-9-16/h4-5,8-13,15H,6-7H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate?
4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 15734242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).