5-phenyl-1,3,2-dioxathiane 2,2-dioxide

C9H10O4S — CID 54003491

IUPAC5-phenyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OCC(c2ccccc2)CO1
InChIInChI=1S/C9H10O4S/c10-14(11)12-6-9(7-13-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyKNGHRYJWQDEALN-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.06
Rot. Bonds1

About 5-phenyl-1,3,2-dioxathiane 2,2-dioxide

5-phenyl-1,3,2-dioxathiane 2,2-dioxide (PubChem CID 54003491) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-phenyl-1,3,2-dioxathiane 2,2-dioxide.

Molecular Properties

Compound Name5-phenyl-1,3,2-dioxathiane 2,2-dioxide
PubChem CID54003491
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name5-phenyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OCC(c2ccccc2)CO1
InChIInChI=1S/C9H10O4S/c10-14(11)12-6-9(7-13-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyKNGHRYJWQDEALN-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,3,2-dioxathiane 2,2-dioxide?
The IUPAC name of 5-phenyl-1,3,2-dioxathiane 2,2-dioxide (CID 54003491) is 5-phenyl-1,3,2-dioxathiane 2,2-dioxide.
What is the SMILES notation for 5-phenyl-1,3,2-dioxathiane 2,2-dioxide?
The canonical SMILES for 5-phenyl-1,3,2-dioxathiane 2,2-dioxide is O=S1(=O)OCC(c2ccccc2)CO1.
What is the InChIKey of 5-phenyl-1,3,2-dioxathiane 2,2-dioxide?
The InChIKey is KNGHRYJWQDEALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c10-14(11)12-6-9(7-13-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 5-phenyl-1,3,2-dioxathiane 2,2-dioxide?
5-phenyl-1,3,2-dioxathiane 2,2-dioxide has a molecular weight of 214.24 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,3,2-dioxathiane 2,2-dioxide is sourced from PubChem (CID 54003491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).