(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate

C17H18O5S — CID 3089973

IUPAC(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3
InChIKeyCTEIQEFIWKXRFK-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.81
Rot. Bonds4

About (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate

(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate (PubChem CID 3089973) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
PubChem CID3089973
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3
InChIKeyCTEIQEFIWKXRFK-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate (CID 3089973) is (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The InChIKey is CTEIQEFIWKXRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate has a molecular weight of 334.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3089973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).