4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide

C16H16O8S3 — CID 89314014

IUPAC4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OC(CS(=O)(=O)c2ccccc2)C(CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H16O8S3/c17-25(18,13-7-3-1-4-8-13)11-15-16(24-27(21,22)23-15)12-26(19,20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyVXJZNLCOGABXCO-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.96
Rot. Bonds6

About 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide

4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 89314014) has the molecular formula C16H16O8S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID89314014
Molecular FormulaC16H16O8S3
Molecular Weight432.50 g/mol
Exact Mass432.00
IUPAC Name4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OC(CS(=O)(=O)c2ccccc2)C(CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H16O8S3/c17-25(18,13-7-3-1-4-8-13)11-15-16(24-27(21,22)23-15)12-26(19,20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyVXJZNLCOGABXCO-UHFFFAOYSA-N
XLogP0.96
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide (CID 89314014) is 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide is O=S1(=O)OC(CS(=O)(=O)c2ccccc2)C(CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is VXJZNLCOGABXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8S3/c17-25(18,13-7-3-1-4-8-13)11-15-16(24-27(21,22)23-15)12-26(19,20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide?
4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 432.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 89314014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).