1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate

C17H20O4S — CID 562182

IUPAC1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)COCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-8-10-17(11-9-14)22(18,19)21-15(2)12-20-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3
InChIKeySUJDHOPYTYYIDS-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.31
Rot. Bonds7

About 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate

1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate (PubChem CID 562182) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate
PubChem CID562182
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)COCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-8-10-17(11-9-14)22(18,19)21-15(2)12-20-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3
InChIKeySUJDHOPYTYYIDS-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate (CID 562182) is 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)COCc2ccccc2)cc1.
What is the InChIKey of 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate?
The InChIKey is SUJDHOPYTYYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-14-8-10-17(11-9-14)22(18,19)21-15(2)12-20-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3.
What are the key properties of 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate?
1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxypropan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 562182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).