1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate

C23H24O4S — CID 14456342

IUPAC1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)COc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-18-12-14-22(15-13-18)28(24,25)27-19(2)17-26-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20/h3-15,19H,16-17H2,1-2H3
InChIKeyJOWZADAMAOPCGT-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.76
Rot. Bonds8

About 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate

1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate (PubChem CID 14456342) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
PubChem CID14456342
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)COc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-18-12-14-22(15-13-18)28(24,25)27-19(2)17-26-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20/h3-15,19H,16-17H2,1-2H3
InChIKeyJOWZADAMAOPCGT-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.76
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-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate (CID 14456342) is 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)COc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is JOWZADAMAOPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-18-12-14-22(15-13-18)28(24,25)27-19(2)17-26-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20/h3-15,19H,16-17H2,1-2H3.
What are the key properties of 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate?
1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 14456342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).