1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate

C24H26O5S — CID 13023767

IUPAC1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(COCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C24H26O5S/c1-20-12-14-24(15-13-20)30(25,26)29-23(18-27-16-21-8-4-2-5-9-21)19-28-17-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3
InChIKeyQZIZCRGJQLEFGY-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.50
Rot. Bonds11

About 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate

1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate (PubChem CID 13023767) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate
PubChem CID13023767
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(COCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C24H26O5S/c1-20-12-14-24(15-13-20)30(25,26)29-23(18-27-16-21-8-4-2-5-9-21)19-28-17-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3
InChIKeyQZIZCRGJQLEFGY-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate (CID 13023767) is 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(COCc2ccccc2)COCc2ccccc2)cc1.
What is the InChIKey of 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is QZIZCRGJQLEFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S/c1-20-12-14-24(15-13-20)30(25,26)29-23(18-27-16-21-8-4-2-5-9-21)19-28-17-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3.
What are the key properties of 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate?
1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 426.53 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylmethoxy)propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 13023767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).