3-phenylbutyl 4-methylbenzenesulfonate

C17H20O3S — CID 12927330

IUPAC3-phenylbutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)c2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-8-10-17(11-9-14)21(18,19)20-13-12-15(2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3
InChIKeyFOWUNDGJXFHYSF-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.89
Rot. Bonds6

About 3-phenylbutyl 4-methylbenzenesulfonate

3-phenylbutyl 4-methylbenzenesulfonate (PubChem CID 12927330) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-phenylbutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-phenylbutyl 4-methylbenzenesulfonate
PubChem CID12927330
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name3-phenylbutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)c2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-8-10-17(11-9-14)21(18,19)20-13-12-15(2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3
InChIKeyFOWUNDGJXFHYSF-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-phenylbutyl 4-methylbenzenesulfonate?
The IUPAC name of 3-phenylbutyl 4-methylbenzenesulfonate (CID 12927330) is 3-phenylbutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-phenylbutyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-phenylbutyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)c2ccccc2)cc1.
What is the InChIKey of 3-phenylbutyl 4-methylbenzenesulfonate?
The InChIKey is FOWUNDGJXFHYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-14-8-10-17(11-9-14)21(18,19)20-13-12-15(2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3.
What are the key properties of 3-phenylbutyl 4-methylbenzenesulfonate?
3-phenylbutyl 4-methylbenzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12927330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).