(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide

C9H15BrO4S — CID 11120092

IUPAC(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)O[C@@H](CBr)[C@H](C2CCCCC2)O1
InChIInChI=1S/C9H15BrO4S/c10-6-8-9(14-15(11,12)13-8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9-/m0/s1
InChIKeyQAULIVLQOOQTLL-IUCAKERBSA-N
MW299.19 g/mol
LogP1.99
Rot. Bonds2

About (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide

(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 11120092) has the molecular formula C9H15BrO4S and a molecular weight of 299.19 g/mol. Its IUPAC name is (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID11120092
Molecular FormulaC9H15BrO4S
Molecular Weight299.19 g/mol
Exact Mass297.99
IUPAC Name(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)O[C@@H](CBr)[C@H](C2CCCCC2)O1
InChIInChI=1S/C9H15BrO4S/c10-6-8-9(14-15(11,12)13-8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9-/m0/s1
InChIKeyQAULIVLQOOQTLL-IUCAKERBSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

1,3,2-Dioxathiolane, 4-cyclohexyl-, 2,2-dioxide, (4R)-
CID 14264421
4-Cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide
CID 14264420
(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
CID 10935897
(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
CID 10979447

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide (CID 11120092) is (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide is O=S1(=O)O[C@@H](CBr)[C@H](C2CCCCC2)O1.
What is the InChIKey of (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is QAULIVLQOOQTLL-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15BrO4S/c10-6-8-9(14-15(11,12)13-8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9-/m0/s1.
What are the key properties of (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide?
(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 299.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 11120092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).