[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate

C15H20O4S3 — CID 19890851

IUPAC[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(C3SCCCS3)C2)cc1
InChIInChI=1S/C15H20O4S3/c1-11-3-5-13(6-4-11)22(16,17)19-12-9-14(18-10-12)15-20-7-2-8-21-15/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyDJQNGGHTCGUTPH-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.05
Rot. Bonds4

About [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate

[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 19890851) has the molecular formula C15H20O4S3 and a molecular weight of 360.52 g/mol. Its IUPAC name is [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID19890851
Molecular FormulaC15H20O4S3
Molecular Weight360.52 g/mol
Exact Mass360.05
IUPAC Name[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(C3SCCCS3)C2)cc1
InChIInChI=1S/C15H20O4S3/c1-11-3-5-13(6-4-11)22(16,17)19-12-9-14(18-10-12)15-20-7-2-8-21-15/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyDJQNGGHTCGUTPH-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 19890851) is [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC(C3SCCCS3)C2)cc1.
What is the InChIKey of [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is DJQNGGHTCGUTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S3/c1-11-3-5-13(6-4-11)22(16,17)19-12-9-14(18-10-12)15-20-7-2-8-21-15/h3-6,12,14-15H,2,7-10H2,1H3.
What are the key properties of [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate?
[5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 360.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).