4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide

C10H16O7S3 — CID 89314061

IUPAC4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC=CCS(=O)(=O)CC1OS(=O)OC1CS(=O)(=O)CC=C
InChIInChI=1S/C10H16O7S3/c1-3-5-19(12,13)7-9-10(17-18(11)16-9)8-20(14,15)6-4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyOCEHFZGFVGZGQR-UHFFFAOYSA-N
MW344.43 g/mol
LogP-0.45
Rot. Bonds8

About 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide

4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 89314061) has the molecular formula C10H16O7S3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID89314061
Molecular FormulaC10H16O7S3
Molecular Weight344.43 g/mol
Exact Mass344.01
IUPAC Name4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC=CCS(=O)(=O)CC1OS(=O)OC1CS(=O)(=O)CC=C
InChIInChI=1S/C10H16O7S3/c1-3-5-19(12,13)7-9-10(17-18(11)16-9)8-20(14,15)6-4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyOCEHFZGFVGZGQR-UHFFFAOYSA-N
XLogP-0.45
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide (CID 89314061) is 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide is C=CCS(=O)(=O)CC1OS(=O)OC1CS(=O)(=O)CC=C.
What is the InChIKey of 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is OCEHFZGFVGZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7S3/c1-3-5-19(12,13)7-9-10(17-18(11)16-9)8-20(14,15)6-4-2/h3-4,9-10H,1-2,5-8H2.
What are the key properties of 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 344.43 g/mol, XLogP of -0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(prop-2-enylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 89314061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).