1-phenylpropan-2-yl 4-methylbenzenesulfonate

C16H18O3S — CID 12568542

IUPAC1-phenylpropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-8-10-16(11-9-13)20(17,18)19-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyHJCYASUUAOLDSA-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.33
Rot. Bonds5

About 1-phenylpropan-2-yl 4-methylbenzenesulfonate

1-phenylpropan-2-yl 4-methylbenzenesulfonate (PubChem CID 12568542) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-phenylpropan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylpropan-2-yl 4-methylbenzenesulfonate
PubChem CID12568542
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-phenylpropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-8-10-16(11-9-13)20(17,18)19-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyHJCYASUUAOLDSA-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.33
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 1-phenylpropan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylpropan-2-yl 4-methylbenzenesulfonate (CID 12568542) is 1-phenylpropan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylpropan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylpropan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-phenylpropan-2-yl 4-methylbenzenesulfonate?
The InChIKey is HJCYASUUAOLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13-8-10-16(11-9-13)20(17,18)19-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3.
What are the key properties of 1-phenylpropan-2-yl 4-methylbenzenesulfonate?
1-phenylpropan-2-yl 4-methylbenzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12568542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).